N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide

C16H23N3O2S — CID 60608362

IUPACN-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
SMILESCSCC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-22-12-15(20)17-13-6-8-14(9-7-13)18-16(21)19-10-4-2-3-5-11-19/h6-9H,2-5,10-12H2,1H3,(H,17,20)(H,18,21)
InChIKeyQEDFUAWFKDSKTJ-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.40
Rot. Bonds4

About N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide

N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide (PubChem CID 60608362) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
PubChem CID60608362
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
SMILESCSCC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-22-12-15(20)17-13-6-8-14(9-7-13)18-16(21)19-10-4-2-3-5-11-19/h6-9H,2-5,10-12H2,1H3,(H,17,20)(H,18,21)
InChIKeyQEDFUAWFKDSKTJ-UHFFFAOYSA-N
XLogP3.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(4-bromophenyl)azocane-1-carboxamide
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N-[4-[[2-(2-methoxyethylamino)acetyl]amino]phenyl]azepane-1-carboxamide
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N-[4-(ethylaminomethyl)phenyl]piperidine-1-carboxamide
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N-[4-(2-hydroxyethyl)phenyl]azepane-1-carboxamide
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4-(pyrrolidine-1-carbonylamino)benzoic acid
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N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide
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N-(4-butoxyphenyl)piperidine-1-carboxamide
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1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
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CID 71166566

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide (CID 60608362) is N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide is CSCC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide?
The InChIKey is QEDFUAWFKDSKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-22-12-15(20)17-13-6-8-14(9-7-13)18-16(21)19-10-4-2-3-5-11-19/h6-9H,2-5,10-12H2,1H3,(H,17,20)(H,18,21).
What are the key properties of N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide?
N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 60608362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).