2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

C24H19ClN4O2S — CID 139702379

IUPAC2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1)NCc1cccnc1
InChIInChI=1S/C24H19ClN4O2S/c25-18-7-8-22-20(10-18)29(14-17-5-1-2-6-21(17)31-22)24-28-19(15-32-24)11-23(30)27-13-16-4-3-9-26-12-16/h1-10,12,15H,11,13-14H2,(H,27,30)
InChIKeyWSDKDKSJDOYIRB-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.49
Rot. Bonds5

About 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 139702379) has the molecular formula C24H19ClN4O2S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID139702379
Molecular FormulaC24H19ClN4O2S
Molecular Weight462.96 g/mol
Exact Mass462.09
IUPAC Name2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1)NCc1cccnc1
InChIInChI=1S/C24H19ClN4O2S/c25-18-7-8-22-20(10-18)29(14-17-5-1-2-6-21(17)31-22)24-28-19(15-32-24)11-23(30)27-13-16-4-3-9-26-12-16/h1-10,12,15H,11,13-14H2,(H,27,30)
InChIKeyWSDKDKSJDOYIRB-UHFFFAOYSA-N
XLogP5.49
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 19697498
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide
CID 139702381
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide
CID 139702382
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 25343258
N-(pyridin-3-ylmethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084438
N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820219
N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 18568275
2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 110342205
4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 1030180
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide
CID 15228984
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 78867431

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 139702379) is 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1)NCc1cccnc1.
What is the InChIKey of 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is WSDKDKSJDOYIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2S/c25-18-7-8-22-20(10-18)29(14-17-5-1-2-6-21(17)31-22)24-28-19(15-32-24)11-23(30)27-13-16-4-3-9-26-12-16/h1-10,12,15H,11,13-14H2,(H,27,30).
What are the key properties of 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 462.96 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 139702379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).