(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide

C14H18ClN3O2S — CID 125165861

IUPAC(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide
SMILESCSCC[C@H](O)C(=O)NCCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C14H18ClN3O2S/c1-21-7-5-12(19)14(20)16-6-4-13-17-10-3-2-9(15)8-11(10)18-13/h2-3,8,12,19H,4-7H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1
InChIKeyLAWKRGWIGDPBMI-LBPRGKRZSA-N
MW327.84 g/mol
LogP1.99
Rot. Bonds7

About (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide

(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide (PubChem CID 125165861) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide
PubChem CID125165861
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide
SMILESCSCC[C@H](O)C(=O)NCCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C14H18ClN3O2S/c1-21-7-5-12(19)14(20)16-6-4-13-17-10-3-2-9(15)8-11(10)18-13/h2-3,8,12,19H,4-7H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1
InChIKeyLAWKRGWIGDPBMI-LBPRGKRZSA-N
XLogP1.99
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide 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-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 77092358
2-(carbamoylamino)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 77089678
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119835102
2-(6-chloro-1H-benzimidazol-2-yl)-N-methylethanamine;hydrochloride
CID 53398953
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337147
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
CID 77084249
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 77094237
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
CID 72904285
(3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97125067
(3S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 51597494
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 77078873
(3R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97191799

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide (CID 125165861) is (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide is CSCC[C@H](O)C(=O)NCCc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide?
The InChIKey is LAWKRGWIGDPBMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-21-7-5-12(19)14(20)16-6-4-13-17-10-3-2-9(15)8-11(10)18-13/h2-3,8,12,19H,4-7H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide?
(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide has a molecular weight of 327.84 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide is sourced from PubChem (CID 125165861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).