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

C16H13N5O2S — CID 72719985

IUPACN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1cnc2ccccc2n1
InChIInChI=1S/C16H13N5O2S/c22-14(12-8-18-9-4-1-2-5-10(9)19-12)21-16-20-11-6-3-7-17-15(23)13(11)24-16/h1-2,4-5,8H,3,6-7H2,(H,17,23)(H,20,21,22)
InChIKeyITQMVOLWSSPZBL-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.01
Rot. Bonds2

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

N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide (PubChem CID 72719985) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide
PubChem CID72719985
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC NameN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1cnc2ccccc2n1
InChIInChI=1S/C16H13N5O2S/c22-14(12-8-18-9-4-1-2-5-10(9)19-12)21-16-20-11-6-3-7-17-15(23)13(11)24-16/h1-2,4-5,8H,3,6-7H2,(H,17,23)(H,20,21,22)
InChIKeyITQMVOLWSSPZBL-UHFFFAOYSA-N
XLogP2.01
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide?
The IUPAC name of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide (CID 72719985) is N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide.
What is the SMILES notation for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide?
The canonical SMILES for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide is O=C(Nc1nc2c(s1)C(=O)NCCC2)c1cnc2ccccc2n1.
What is the InChIKey of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide?
The InChIKey is ITQMVOLWSSPZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c22-14(12-8-18-9-4-1-2-5-10(9)19-12)21-16-20-11-6-3-7-17-15(23)13(11)24-16/h1-2,4-5,8H,3,6-7H2,(H,17,23)(H,20,21,22).
What are the key properties of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide?
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide is sourced from PubChem (CID 72719985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).