N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide

C113H123N21O16S8 — CID 161447924

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIInChI=1S/C30H38N6O4S2.2C28H27N5O4S2.C27H31N5O4S2/c1-30(2,3)23-16-31-25(40-23)19-41-26-17-32-29(42-26)34-27(38)21-8-6-15-36(18-21)28(39)20-10-12-22(13-11-20)33-24(37)9-7-14-35(4)5;2*1-5-22(34)31-19-11-9-17(10-12-19)25(35)32-20-8-6-7-18(13-20)26(36)33-27-30-15-24(39-27)38-16-23-29-14-21(37-23)28(2,3)4;1-5-21(33)30-19-10-8-17(9-11-19)25(35)32-12-6-7-18(15-32)24(34)31-26-29-14-23(38-26)37-16-22-28-13-20(36-22)27(2,3)4/h7,9-13,16-17,21H,6,8,14-15,18-19H2,1-5H3,(H,33,37)(H,32,34,38);2*5-15H,1,16H2,2-4H3,(H,31,34)(H,32,35)(H,30,33,36);5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,30,33)(H,29,31,34)/b9-7+;;;
InChIKeyWADIUGKHIZNBLR-UVUKSMQLSA-N
MW2287.89 g/mol
LogP23.30
Rot. Bonds36

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide (PubChem CID 161447924) has the molecular formula C113H123N21O16S8 and a molecular weight of 2287.89 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide
PubChem CID161447924
Molecular FormulaC113H123N21O16S8
Molecular Weight2287.89 g/mol
Exact Mass2285.72
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIInChI=1S/C30H38N6O4S2.2C28H27N5O4S2.C27H31N5O4S2/c1-30(2,3)23-16-31-25(40-23)19-41-26-17-32-29(42-26)34-27(38)21-8-6-15-36(18-21)28(39)20-10-12-22(13-11-20)33-24(37)9-7-14-35(4)5;2*1-5-22(34)31-19-11-9-17(10-12-19)25(35)32-20-8-6-7-18(13-20)26(36)33-27-30-15-24(39-27)38-16-23-29-14-21(37-23)28(2,3)4;1-5-21(33)30-19-10-8-17(9-11-19)25(35)32-12-6-7-18(15-32)24(34)31-26-29-14-23(38-26)37-16-22-28-13-20(36-22)27(2,3)4/h7,9-13,16-17,21H,6,8,14-15,18-19H2,1-5H3,(H,33,37)(H,32,34,38);2*5-15H,1,16H2,2-4H3,(H,31,34)(H,32,35)(H,30,33,36);5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,30,33)(H,29,31,34)/b9-7+;;;
InChIKeyWADIUGKHIZNBLR-UVUKSMQLSA-N
XLogP23.30
TPSA490.54 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002287.89
LogP ≤ 523.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide (CID 161447924) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide?
The InChIKey is WADIUGKHIZNBLR-UVUKSMQLSA-N. The full InChI is InChI=1S/C30H38N6O4S2.2C28H27N5O4S2.C27H31N5O4S2/c1-30(2,3)23-16-31-25(40-23)19-41-26-17-32-29(42-26)34-27(38)21-8-6-15-36(18-21)28(39)20-10-12-22(13-11-20)33-24(37)9-7-14-35(4)5;2*1-5-22(34)31-19-11-9-17(10-12-19)25(35)32-20-8-6-7-18(13-20)26(36)33-27-30-15-24(39-27)38-16-23-29-14-21(37-23)28(2,3)4;1-5-21(33)30-19-10-8-17(9-11-19)25(35)32-12-6-7-18(15-32)24(34)31-26-29-14-23(38-26)37-16-22-28-13-20(36-22)27(2,3)4/h7,9-13,16-17,21H,6,8,14-15,18-19H2,1-5H3,(H,33,37)(H,32,34,38);2*5-15H,1,16H2,2-4H3,(H,31,34)(H,32,35)(H,30,33,36);5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,30,33)(H,29,31,34)/b9-7+;;;.
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide has a molecular weight of 2287.89 g/mol, XLogP of 23.30, 36 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidine-3-carboxamide;bis(N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[[4-(prop-2-enoylamino)benzoyl]amino]benzamide);N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 161447924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).