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

C23H17ClN4O2S — CID 139702381

IUPAC2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide
SMILESO=C(Cc1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1)Nc1cccnc1
InChIInChI=1S/C23H17ClN4O2S/c24-16-7-8-21-19(10-16)28(13-15-4-1-2-6-20(15)30-21)23-27-18(14-31-23)11-22(29)26-17-5-3-9-25-12-17/h1-10,12,14H,11,13H2,(H,26,29)
InChIKeyHYMCZILCULJFBZ-UHFFFAOYSA-N
MW448.94 g/mol
LogP5.82
Rot. Bonds4

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

2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide (PubChem CID 139702381) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 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-ylacetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide
PubChem CID139702381
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC Name2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide
SMILESO=C(Cc1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1)Nc1cccnc1
InChIInChI=1S/C23H17ClN4O2S/c24-16-7-8-21-19(10-16)28(13-15-4-1-2-6-20(15)30-21)23-27-18(14-31-23)11-22(29)26-17-5-3-9-25-12-17/h1-10,12,14H,11,13H2,(H,26,29)
InChIKeyHYMCZILCULJFBZ-UHFFFAOYSA-N
XLogP5.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 139702379
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide
CID 139702382
2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 19697498
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide
CID 46269669
N-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 45497670
N-(3,5-dichlorophenyl)-2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 55729636
2-(2-amino-1,3-thiazol-4-yl)-N-(3-chlorophenyl)acetamide
CID 55120912
2-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-N-pyridin-3-ylacetamide
CID 30850510
N-pyridin-3-yl-2-(5-thiophen-2-yl-1,2-oxazol-3-yl)acetamide
CID 16879560
N-(3-chlorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 110386648
N-(3-acetamidophenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51204752
N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide
CID 15228984

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-ylacetamide?
The IUPAC name of 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide (CID 139702381) is 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide.
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-ylacetamide?
The canonical SMILES for 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide is O=C(Cc1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1)Nc1cccnc1.
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-ylacetamide?
The InChIKey is HYMCZILCULJFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c24-16-7-8-21-19(10-16)28(13-15-4-1-2-6-20(15)30-21)23-27-18(14-31-23)11-22(29)26-17-5-3-9-25-12-17/h1-10,12,14H,11,13H2,(H,26,29).
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-ylacetamide?
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide has a molecular weight of 448.94 g/mol, XLogP of 5.82, 4 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-ylacetamide is sourced from PubChem (CID 139702381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).