(2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide

C18H27N3O2S — CID 9044749

IUPAC(2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide
SMILESC[C@H](Nc1ccccc1SCC(N)=O)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H27N3O2S/c1-13(18(23)21(2)14-8-4-3-5-9-14)20-15-10-6-7-11-16(15)24-12-17(19)22/h6-7,10-11,13-14,20H,3-5,8-9,12H2,1-2H3,(H2,19,22)/t13-/m0/s1
InChIKeyZDYKOSVGISOMKI-ZDUSSCGKSA-N
MW349.50 g/mol
LogP2.86
Rot. Bonds7

About (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide

(2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide (PubChem CID 9044749) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide
PubChem CID9044749
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide
SMILESC[C@H](Nc1ccccc1SCC(N)=O)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H27N3O2S/c1-13(18(23)21(2)14-8-4-3-5-9-14)20-15-10-6-7-11-16(15)24-12-17(19)22/h6-7,10-11,13-14,20H,3-5,8-9,12H2,1-2H3,(H2,19,22)/t13-/m0/s1
InChIKeyZDYKOSVGISOMKI-ZDUSSCGKSA-N
XLogP2.86
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]amino]phenyl]sulfanylacetamide
CID 9044707
2-[2-(dicyclopropylmethylamino)phenyl]sulfanylacetamide
CID 43722597
2-[2-[(2,6-dimethylcyclohexyl)amino]phenyl]sulfanylacetamide
CID 43722551
2-[2-[(4-propan-2-ylcyclohexyl)amino]phenyl]sulfanylacetamide
CID 62709162
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetamide
CID 55626213
2-[2-[1-(oxolan-3-yl)ethylamino]phenyl]sulfanylacetamide
CID 115928559
2-[2-[(3-methylcyclohexyl)amino]phenyl]sulfanylacetamide
CID 43722550
2-[2-(cyclopropylmethylamino)phenyl]sulfanylacetamide
CID 43722610
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605404
2-[2-(5-methylheptan-3-ylamino)phenyl]sulfanylacetamide
CID 43722576
2-[2-[1-(furan-2-yl)ethylamino]phenyl]sulfanylacetamide
CID 43722596
2-[2-[1-(3-methylphenyl)ethylamino]phenyl]sulfanylacetamide
CID 43786495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide?
The IUPAC name of (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide (CID 9044749) is (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide is C[C@H](Nc1ccccc1SCC(N)=O)C(=O)N(C)C1CCCCC1.
What is the InChIKey of (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide?
The InChIKey is ZDYKOSVGISOMKI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(18(23)21(2)14-8-4-3-5-9-14)20-15-10-6-7-11-16(15)24-12-17(19)22/h6-7,10-11,13-14,20H,3-5,8-9,12H2,1-2H3,(H2,19,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide?
(2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide has a molecular weight of 349.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 9044749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).