N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C13H15BrN2O2S — CID 71798056

IUPACN-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1cc(NC(=O)C2CSCCC(=O)N2)ccc1Br
InChIInChI=1S/C13H15BrN2O2S/c1-8-6-9(2-3-10(8)14)15-13(18)11-7-19-5-4-12(17)16-11/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyINQSENHYYCGVJC-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.32
Rot. Bonds2

About N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798056) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798056
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC NameN-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1cc(NC(=O)C2CSCCC(=O)N2)ccc1Br
InChIInChI=1S/C13H15BrN2O2S/c1-8-6-9(2-3-10(8)14)15-13(18)11-7-19-5-4-12(17)16-11/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyINQSENHYYCGVJC-UHFFFAOYSA-N
XLogP2.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798056) is N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is Cc1cc(NC(=O)C2CSCCC(=O)N2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is INQSENHYYCGVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-8-6-9(2-3-10(8)14)15-13(18)11-7-19-5-4-12(17)16-11/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).