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

C23H17ClN4O2S — CID 19697498

IUPAC2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1
InChIInChI=1S/C23H17ClN4O2S/c24-17-7-8-21-19(10-17)28(13-16-5-1-2-6-20(16)30-21)23-27-18(14-31-23)22(29)26-12-15-4-3-9-25-11-15/h1-11,14H,12-13H2,(H,26,29)
InChIKeyVOLSMELJBRZFPO-UHFFFAOYSA-N
MW448.94 g/mol
LogP5.57
Rot. Bonds4

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

2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 19697498) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is 2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID19697498
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC Name2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1
InChIInChI=1S/C23H17ClN4O2S/c24-17-7-8-21-19(10-17)28(13-16-5-1-2-6-20(16)30-21)23-27-18(14-31-23)22(29)26-12-15-4-3-9-25-11-15/h1-11,14H,12-13H2,(H,26,29)
InChIKeyVOLSMELJBRZFPO-UHFFFAOYSA-N
XLogP5.57
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 ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 19697498) is 2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1cccnc1)c1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1.
What is the InChIKey of 2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VOLSMELJBRZFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c24-17-7-8-21-19(10-17)28(13-16-5-1-2-6-20(16)30-21)23-27-18(14-31-23)22(29)26-12-15-4-3-9-25-11-15/h1-11,14H,12-13H2,(H,26,29).
What are the key properties of 2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 448.94 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 19697498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).