(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide

C16H23N3O2S — CID 129380897

IUPAC(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide
SMILESCS[C@H]1CCCCN(C(=O)NCC(=O)Nc2ccccc2)C1
InChIInChI=1S/C16H23N3O2S/c1-22-14-9-5-6-10-19(12-14)16(21)17-11-15(20)18-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1
InChIKeyONIRHXFTNFGHTF-AWEZNQCLSA-N
MW321.45 g/mol
LogP2.55
Rot. Bonds4

About (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide

(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide (PubChem CID 129380897) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide
PubChem CID129380897
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide
SMILESCS[C@H]1CCCCN(C(=O)NCC(=O)Nc2ccccc2)C1
InChIInChI=1S/C16H23N3O2S/c1-22-14-9-5-6-10-19(12-14)16(21)17-11-15(20)18-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1
InChIKeyONIRHXFTNFGHTF-AWEZNQCLSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-(2-anilino-2-oxoethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55991364
3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid
CID 122018468
2-cyclohexylsulfanyl-N-phenylacetamide
CID 23932731
2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid
CID 130639167
methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate
CID 129470928
N-(4-methyl-2-pyridinyl)-3-methylsulfanylazepane-1-carboxamide
CID 75503755
(3R)-N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-methylsulfanylazepane-1-carboxamide
CID 124573040
2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-N-phenylacetamide
CID 115588967
(3S)-3-methylsulfanyl-N-thiophen-2-ylpiperidine-1-carboxamide
CID 100702386
(3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide
CID 124591823
N-(3-anilino-3-oxopropyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 122565552
N-phenyl-2-(piperidin-1-ylamino)acetamide
CID 83014503

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide?
The IUPAC name of (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide (CID 129380897) is (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide.
What is the SMILES notation for (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide?
The canonical SMILES for (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide is CS[C@H]1CCCCN(C(=O)NCC(=O)Nc2ccccc2)C1.
What is the InChIKey of (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide?
The InChIKey is ONIRHXFTNFGHTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-22-14-9-5-6-10-19(12-14)16(21)17-11-15(20)18-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1.
What are the key properties of (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide?
(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide is sourced from PubChem (CID 129380897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).