1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one

C15H19BrN2O2S — CID 62045580

IUPAC1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one
SMILESCc1cc(SCC(=O)N2CCNC(=O)CC2)c(C)cc1Br
InChIInChI=1S/C15H19BrN2O2S/c1-10-8-13(11(2)7-12(10)16)21-9-15(20)18-5-3-14(19)17-4-6-18/h7-8H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyMNGXJHPKEJFKCE-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.51
Rot. Bonds3

About 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one

1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one (PubChem CID 62045580) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one
PubChem CID62045580
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one
SMILESCc1cc(SCC(=O)N2CCNC(=O)CC2)c(C)cc1Br
InChIInChI=1S/C15H19BrN2O2S/c1-10-8-13(11(2)7-12(10)16)21-9-15(20)18-5-3-14(19)17-4-6-18/h7-8H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyMNGXJHPKEJFKCE-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one (CID 62045580) is 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one is Cc1cc(SCC(=O)N2CCNC(=O)CC2)c(C)cc1Br.
What is the InChIKey of 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one?
The InChIKey is MNGXJHPKEJFKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-10-8-13(11(2)7-12(10)16)21-9-15(20)18-5-3-14(19)17-4-6-18/h7-8H,3-6,9H2,1-2H3,(H,17,19).
What are the key properties of 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one?
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one has a molecular weight of 371.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62045580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).