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

C14H14N4O3S — CID 72719962

IUPAC1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide
SMILESCn1cccc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)c1=O
InChIInChI=1S/C14H14N4O3S/c1-18-7-3-4-8(13(18)21)11(19)17-14-16-9-5-2-6-15-12(20)10(9)22-14/h3-4,7H,2,5-6H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyXFGQRYSVURAHPQ-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.77
Rot. Bonds2

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

1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide (PubChem CID 72719962) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide
PubChem CID72719962
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide
SMILESCn1cccc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)c1=O
InChIInChI=1S/C14H14N4O3S/c1-18-7-3-4-8(13(18)21)11(19)17-14-16-9-5-2-6-15-12(20)10(9)22-14/h3-4,7H,2,5-6H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyXFGQRYSVURAHPQ-UHFFFAOYSA-N
XLogP0.77
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide?
The IUPAC name of 1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide (CID 72719962) is 1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide is Cn1cccc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)c1=O.
What is the InChIKey of 1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide?
The InChIKey is XFGQRYSVURAHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-18-7-3-4-8(13(18)21)11(19)17-14-16-9-5-2-6-15-12(20)10(9)22-14/h3-4,7H,2,5-6H2,1H3,(H,15,20)(H,16,17,19).
What are the key properties of 1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide?
1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide has a molecular weight of 318.36 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 72719962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).