N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C153H180F2N28O17S13 — CID 163961153

IUPACN-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)C2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(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(SCc4ncc(C(C)(F)F)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(SCc4ncc(C(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(OC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)nc1.C=CC(=O)Nc1ccc(SC2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIInChI=1S/C27H32N4O3S2.C26H31N5O3S2.C26H32N4O2S3.C25H31N5O3S2.C25H29N5O3S2.C24H25F2N5O3S2/c1-5-22(32)30-19-11-9-17(10-12-19)25(33)18-7-6-8-20(13-18)31-26-29-15-24(36-26)35-16-23-28-14-21(34-23)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;1-5-22(31)29-17-9-11-19(12-10-17)34-20-8-6-7-18(13-20)30-25-28-15-24(35-25)33-16-23-27-14-21(32-23)26(2,3)4;1-5-20(31)29-17-9-10-21(26-12-17)32-18-8-6-7-16(11-18)30-24-28-14-23(35-24)34-15-22-27-13-19(33-22)25(2,3)4;1-4-21(31)28-18-9-7-17(8-10-18)24(32)30-11-5-6-19(14-30)29-25-27-13-23(35-25)34-15-22-26-12-20(33-22)16(2)3;1-3-19(32)29-16-8-6-15(7-9-16)22(33)31-10-4-5-17(13-31)30-23-28-12-21(36-23)35-14-20-27-11-18(34-20)24(2,25)26/h5,9-12,14-15,18,20H,1,6-8,13,16H2,2-4H3,(H,29,31)(H,30,32);5,8-11,13-14,19H,1,6-7,12,15-16H2,2-4H3,(H,28,30)(H,29,32);5,9-12,14-15,18,20H,1,6-8,13,16H2,2-4H3,(H,28,30)(H,29,31);5,9-10,12-14,16,18H,1,6-8,11,15H2,2-4H3,(H,28,30)(H,29,31);4,7-10,12-13,16,19H,1,5-6,11,14-15H2,2-3H3,(H,27,29)(H,28,31);3,6-9,11-12,17H,1,4-5,10,13-14H2,2H3,(H,28,30)(H,29,32)/t18?,20-;19-;18-,20?;;19-;17-/m111.01/s1
InChIKeySHOKJUXKBRYFKU-GSZRQUNTSA-N
MW3138.17 g/mol
LogP36.43
Rot. Bonds53

About N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 163961153) has the molecular formula C153H180F2N28O17S13 and a molecular weight of 3138.17 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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID163961153
Molecular FormulaC153H180F2N28O17S13
Molecular Weight3138.17 g/mol
Exact Mass3135.04
IUPAC NameN-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)C2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(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(SCc4ncc(C(C)(F)F)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(SCc4ncc(C(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(OC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)nc1.C=CC(=O)Nc1ccc(SC2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIInChI=1S/C27H32N4O3S2.C26H31N5O3S2.C26H32N4O2S3.C25H31N5O3S2.C25H29N5O3S2.C24H25F2N5O3S2/c1-5-22(32)30-19-11-9-17(10-12-19)25(33)18-7-6-8-20(13-18)31-26-29-15-24(36-26)35-16-23-28-14-21(34-23)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;1-5-22(31)29-17-9-11-19(12-10-17)34-20-8-6-7-18(13-20)30-25-28-15-24(35-25)33-16-23-27-14-21(32-23)26(2,3)4;1-5-20(31)29-17-9-10-21(26-12-17)32-18-8-6-7-16(11-18)30-24-28-14-23(35-24)34-15-22-27-13-19(33-22)25(2,3)4;1-4-21(31)28-18-9-7-17(8-10-18)24(32)30-11-5-6-19(14-30)29-25-27-13-23(35-25)34-15-22-26-12-20(33-22)16(2)3;1-3-19(32)29-16-8-6-15(7-9-16)22(33)31-10-4-5-17(13-31)30-23-28-12-21(36-23)35-14-20-27-11-18(34-20)24(2,25)26/h5,9-12,14-15,18,20H,1,6-8,13,16H2,2-4H3,(H,29,31)(H,30,32);5,8-11,13-14,19H,1,6-7,12,15-16H2,2-4H3,(H,28,30)(H,29,32);5,9-12,14-15,18,20H,1,6-8,13,16H2,2-4H3,(H,28,30)(H,29,31);5,9-10,12-14,16,18H,1,6-8,11,15H2,2-4H3,(H,28,30)(H,29,31);4,7-10,12-13,16,19H,1,5-6,11,14-15H2,2-3H3,(H,27,29)(H,28,31);3,6-9,11-12,17H,1,4-5,10,13-14H2,2H3,(H,28,30)(H,29,32)/t18?,20-;19-;18-,20?;;19-;17-/m111.01/s1
InChIKeySHOKJUXKBRYFKU-GSZRQUNTSA-N
XLogP36.43
TPSA580.42 Ų
H-Bond Donors12
H-Bond Acceptors49
Rotatable Bonds53
Heavy Atoms213
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003138.17
LogP ≤ 536.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1049

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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 163961153) is N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)C2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(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(SCc4ncc(C(C)(F)F)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(SCc4ncc(C(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(OC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)nc1.C=CC(=O)Nc1ccc(SC2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.
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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is SHOKJUXKBRYFKU-GSZRQUNTSA-N. The full InChI is InChI=1S/C27H32N4O3S2.C26H31N5O3S2.C26H32N4O2S3.C25H31N5O3S2.C25H29N5O3S2.C24H25F2N5O3S2/c1-5-22(32)30-19-11-9-17(10-12-19)25(33)18-7-6-8-20(13-18)31-26-29-15-24(36-26)35-16-23-28-14-21(34-23)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;1-5-22(31)29-17-9-11-19(12-10-17)34-20-8-6-7-18(13-20)30-25-28-15-24(35-25)33-16-23-27-14-21(32-23)26(2,3)4;1-5-20(31)29-17-9-10-21(26-12-17)32-18-8-6-7-16(11-18)30-24-28-14-23(35-24)34-15-22-27-13-19(33-22)25(2,3)4;1-4-21(31)28-18-9-7-17(8-10-18)24(32)30-11-5-6-19(14-30)29-25-27-13-23(35-25)34-15-22-26-12-20(33-22)16(2)3;1-3-19(32)29-16-8-6-15(7-9-16)22(33)31-10-4-5-17(13-31)30-23-28-12-21(36-23)35-14-20-27-11-18(34-20)24(2,25)26/h5,9-12,14-15,18,20H,1,6-8,13,16H2,2-4H3,(H,29,31)(H,30,32);5,8-11,13-14,19H,1,6-7,12,15-16H2,2-4H3,(H,28,30)(H,29,32);5,9-12,14-15,18,20H,1,6-8,13,16H2,2-4H3,(H,28,30)(H,29,31);5,9-10,12-14,16,18H,1,6-8,11,15H2,2-4H3,(H,28,30)(H,29,31);4,7-10,12-13,16,19H,1,5-6,11,14-15H2,2-3H3,(H,27,29)(H,28,31);3,6-9,11-12,17H,1,4-5,10,13-14H2,2H3,(H,28,30)(H,29,32)/t18?,20-;19-;18-,20?;;19-;17-/m111.01/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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 3138.17 g/mol, XLogP of 36.43, 53 rotatable bonds, 12 hydrogen bond donors, and 49 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]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]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]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 163961153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).