N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C163H211N31O17S12 — CID 163644940

IUPACN-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)NCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCC4CCCCC4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C)c1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c1
InChIInChI=1S/2C29H38N6O3S2.2C27H33N5O3S2.C26H37N5O3S2.C25H32N4O2S2/c1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-11-7-14-35(18-22)27(37)20-9-6-10-21(15-20)32-24(36)12-8-13-34(4)5;1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-8-6-15-35(18-22)27(37)20-10-12-21(13-11-20)32-24(36)9-7-14-34(4)5;1-6-22(33)30-18-9-10-20(17(2)12-18)25(34)32-11-7-8-19(15-32)31-26-29-14-24(37-26)36-16-23-28-13-21(35-23)27(3,4)5;1-5-22(33)28-13-18-8-10-19(11-9-18)25(34)32-12-6-7-20(16-32)31-26-30-15-24(37-26)36-17-23-29-14-21(35-23)27(2,3)4;1-5-21(32)29-18-10-8-17(9-11-18)24(33)31-12-6-7-19(15-31)30-25-28-14-23(36-25)35-16-22-27-13-20(34-22)26(2,3)4;1-2-22(30)27-20-12-10-19(11-13-20)24(31)29-14-6-9-21(16-29)28-25-26-15-23(33-25)32-17-18-7-4-3-5-8-18/h6,8-10,12,15-17,22H,7,11,13-14,18-19H2,1-5H3,(H,31,33)(H,32,36);7,9-13,16-17,22H,6,8,14-15,18-19H2,1-5H3,(H,31,33)(H,32,36);6,9-10,12-14,19H,1,7-8,11,15-16H2,2-5H3,(H,29,31)(H,30,33);5,8-11,14-15,20H,1,6-7,12-13,16-17H2,2-4H3,(H,28,33)(H,30,31);5,13-14,17-19H,1,6-12,15-16H2,2-4H3,(H,28,30)(H,29,32);2,10-13,15,18,21H,1,3-9,14,16-17H2,(H,26,28)(H,27,30)/b12-8+;9-7+;;;;/t;22-;19-;20-;17?,18?,19-;21-/m.11111/s1
InChIKeyIHLDOWAXYGWFAX-ROAHSNKQSA-N
MW3261.48 g/mol
LogP32.74
Rot. Bonds53

About N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 163644940) has the molecular formula C163H211N31O17S12 and a molecular weight of 3261.48 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID163644940
Molecular FormulaC163H211N31O17S12
Molecular Weight3261.48 g/mol
Exact Mass3258.32
IUPAC NameN-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)NCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCC4CCCCC4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C)c1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c1
InChIInChI=1S/2C29H38N6O3S2.2C27H33N5O3S2.C26H37N5O3S2.C25H32N4O2S2/c1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-11-7-14-35(18-22)27(37)20-9-6-10-21(15-20)32-24(36)12-8-13-34(4)5;1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-8-6-15-35(18-22)27(37)20-10-12-21(13-11-20)32-24(36)9-7-14-34(4)5;1-6-22(33)30-18-9-10-20(17(2)12-18)25(34)32-11-7-8-19(15-32)31-26-29-14-24(37-26)36-16-23-28-13-21(35-23)27(3,4)5;1-5-22(33)28-13-18-8-10-19(11-9-18)25(34)32-12-6-7-20(16-32)31-26-30-15-24(37-26)36-17-23-29-14-21(35-23)27(2,3)4;1-5-21(32)29-18-10-8-17(9-11-18)24(33)31-12-6-7-19(15-31)30-25-28-14-23(36-25)35-16-22-27-13-20(34-22)26(2,3)4;1-2-22(30)27-20-12-10-19(11-13-20)24(31)29-14-6-9-21(16-29)28-25-26-15-23(33-25)32-17-18-7-4-3-5-8-18/h6,8-10,12,15-17,22H,7,11,13-14,18-19H2,1-5H3,(H,31,33)(H,32,36);7,9-13,16-17,22H,6,8,14-15,18-19H2,1-5H3,(H,31,33)(H,32,36);6,9-10,12-14,19H,1,7-8,11,15-16H2,2-5H3,(H,29,31)(H,30,33);5,8-11,14-15,20H,1,6-7,12-13,16-17H2,2-4H3,(H,28,33)(H,30,31);5,13-14,17-19H,1,6-12,15-16H2,2-4H3,(H,28,30)(H,29,32);2,10-13,15,18,21H,1,3-9,14,16-17H2,(H,26,28)(H,27,30)/b12-8+;9-7+;;;;/t;22-;19-;20-;17?,18?,19-;21-/m.11111/s1
InChIKeyIHLDOWAXYGWFAX-ROAHSNKQSA-N
XLogP32.74
TPSA582.61 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds53
Heavy Atoms223
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003261.48
LogP ≤ 532.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 163644940) is N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)NCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCC4CCCCC4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C)c1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c1.
What is the InChIKey of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is IHLDOWAXYGWFAX-ROAHSNKQSA-N. The full InChI is InChI=1S/2C29H38N6O3S2.2C27H33N5O3S2.C26H37N5O3S2.C25H32N4O2S2/c1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-11-7-14-35(18-22)27(37)20-9-6-10-21(15-20)32-24(36)12-8-13-34(4)5;1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-8-6-15-35(18-22)27(37)20-10-12-21(13-11-20)32-24(36)9-7-14-34(4)5;1-6-22(33)30-18-9-10-20(17(2)12-18)25(34)32-11-7-8-19(15-32)31-26-29-14-24(37-26)36-16-23-28-13-21(35-23)27(3,4)5;1-5-22(33)28-13-18-8-10-19(11-9-18)25(34)32-12-6-7-20(16-32)31-26-30-15-24(37-26)36-17-23-29-14-21(35-23)27(2,3)4;1-5-21(32)29-18-10-8-17(9-11-18)24(33)31-12-6-7-19(15-31)30-25-28-14-23(36-25)35-16-22-27-13-20(34-22)26(2,3)4;1-2-22(30)27-20-12-10-19(11-13-20)24(31)29-14-6-9-21(16-29)28-25-26-15-23(33-25)32-17-18-7-4-3-5-8-18/h6,8-10,12,15-17,22H,7,11,13-14,18-19H2,1-5H3,(H,31,33)(H,32,36);7,9-13,16-17,22H,6,8,14-15,18-19H2,1-5H3,(H,31,33)(H,32,36);6,9-10,12-14,19H,1,7-8,11,15-16H2,2-5H3,(H,29,31)(H,30,33);5,8-11,14-15,20H,1,6-7,12-13,16-17H2,2-4H3,(H,28,33)(H,30,31);5,13-14,17-19H,1,6-12,15-16H2,2-4H3,(H,28,30)(H,29,32);2,10-13,15,18,21H,1,3-9,14,16-17H2,(H,26,28)(H,27,30)/b12-8+;9-7+;;;;/t;22-;19-;20-;17?,18?,19-;21-/m.11111/s1.
What are the key properties of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 3261.48 g/mol, XLogP of 32.74, 53 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]prop-2-enamide;(E)-N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 163644940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).