5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide

C13H11ClN4O3S — CID 72720022

IUPAC5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C13H11ClN4O3S/c14-7-4-6(5-16-11(7)20)10(19)18-13-17-8-2-1-3-15-12(21)9(8)22-13/h4-5H,1-3H2,(H,15,21)(H,16,20)(H,17,18,19)
InChIKeyQVQBJDDJUPAKPR-UHFFFAOYSA-N
MW338.78 g/mol
LogP1.41
Rot. Bonds2

About 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide

5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide (PubChem CID 72720022) has the molecular formula C13H11ClN4O3S and a molecular weight of 338.78 g/mol. Its IUPAC name is 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide
PubChem CID72720022
Molecular FormulaC13H11ClN4O3S
Molecular Weight338.78 g/mol
Exact Mass338.02
IUPAC Name5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C13H11ClN4O3S/c14-7-4-6(5-16-11(7)20)10(19)18-13-17-8-2-1-3-15-12(21)9(8)22-13/h4-5H,1-3H2,(H,15,21)(H,16,20)(H,17,18,19)
InChIKeyQVQBJDDJUPAKPR-UHFFFAOYSA-N
XLogP1.41
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide (CID 72720022) is 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide is O=C(Nc1nc2c(s1)C(=O)NCCC2)c1c[nH]c(=O)c(Cl)c1.
What is the InChIKey of 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide?
The InChIKey is QVQBJDDJUPAKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3S/c14-7-4-6(5-16-11(7)20)10(19)18-13-17-8-2-1-3-15-12(21)9(8)22-13/h4-5H,1-3H2,(H,15,21)(H,16,20)(H,17,18,19).
What are the key properties of 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide?
5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide has a molecular weight of 338.78 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 72720022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).