(2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide

C25H34ClN3O2S — CID 159452753

IUPAC(2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide
SMILESCCC(=O)C[C@@H](Cc1nc(C)c(-c2cccc(Cl)c2)s1)C(=O)N[C@H](CN)C1CCCCC1
InChIInChI=1S/C25H34ClN3O2S/c1-3-21(30)13-19(25(31)29-22(15-27)17-8-5-4-6-9-17)14-23-28-16(2)24(32-23)18-10-7-11-20(26)12-18/h7,10-12,17,19,22H,3-6,8-9,13-15,27H2,1-2H3,(H,29,31)/t19-,22+/m0/s1
InChIKeyMZMKWYDDTUTWGV-SIKLNZKXSA-N
MW476.09 g/mol
LogP5.32
Rot. Bonds10

About (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide

(2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide (PubChem CID 159452753) has the molecular formula C25H34ClN3O2S and a molecular weight of 476.09 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide
PubChem CID159452753
Molecular FormulaC25H34ClN3O2S
Molecular Weight476.09 g/mol
Exact Mass475.21
IUPAC Name(2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide
SMILESCCC(=O)C[C@@H](Cc1nc(C)c(-c2cccc(Cl)c2)s1)C(=O)N[C@H](CN)C1CCCCC1
InChIInChI=1S/C25H34ClN3O2S/c1-3-21(30)13-19(25(31)29-22(15-27)17-8-5-4-6-9-17)14-23-28-16(2)24(32-23)18-10-7-11-20(26)12-18/h7,10-12,17,19,22H,3-6,8-9,13-15,27H2,1-2H3,(H,29,31)/t19-,22+/m0/s1
InChIKeyMZMKWYDDTUTWGV-SIKLNZKXSA-N
XLogP5.32
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.09
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide
CID 135350690
N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide
CID 171991119
(2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 147453745
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide
CID 158941628
N-(2-amino-1-cyclohexylethyl)-3-(2-methyl-1,3-thiazol-4-yl)benzamide;dihydrochloride
CID 119591379
(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 158849836
(2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 142442591
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide
CID 161487875
N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 142442809
(2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 157411166
N-[1-[(2-amino-1-cyclohexylethyl)amino]-1-oxopropan-2-yl]-4-chlorobenzamide
CID 119591807
N-(2-amino-1-cyclohexylethyl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119592066

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide?
The IUPAC name of (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide (CID 159452753) is (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide?
The canonical SMILES for (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide is CCC(=O)C[C@@H](Cc1nc(C)c(-c2cccc(Cl)c2)s1)C(=O)N[C@H](CN)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide?
The InChIKey is MZMKWYDDTUTWGV-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H34ClN3O2S/c1-3-21(30)13-19(25(31)29-22(15-27)17-8-5-4-6-9-17)14-23-28-16(2)24(32-23)18-10-7-11-20(26)12-18/h7,10-12,17,19,22H,3-6,8-9,13-15,27H2,1-2H3,(H,29,31)/t19-,22+/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide?
(2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide has a molecular weight of 476.09 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-2-[[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]methyl]-4-oxohexanamide is sourced from PubChem (CID 159452753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).