2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

C16H16ClN3O2S — CID 1089143

IUPAC2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESCC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3Cl)nc2C1
InChIInChI=1S/C16H16ClN3O2S/c1-16(2)7-11-12(14(22)18-8-16)23-15(19-11)20-13(21)9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyUGJQCNCHXRCWKM-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.36
Rot. Bonds2

About 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (PubChem CID 1089143) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
PubChem CID1089143
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESCC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3Cl)nc2C1
InChIInChI=1S/C16H16ClN3O2S/c1-16(2)7-11-12(14(22)18-8-16)23-15(19-11)20-13(21)9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyUGJQCNCHXRCWKM-UHFFFAOYSA-N
XLogP3.36
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (CID 1089143) is 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is CC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3Cl)nc2C1.
What is the InChIKey of 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The InChIKey is UGJQCNCHXRCWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-16(2)7-11-12(14(22)18-8-16)23-15(19-11)20-13(21)9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide has a molecular weight of 349.84 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is sourced from PubChem (CID 1089143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).