(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide

C20H22ClN3O2S — CID 2492250

IUPAC(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide
SMILESCSCC[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H22ClN3O2S/c1-13(26-15-9-7-14(21)8-10-15)20(25)24-18(11-12-27-2)19-22-16-5-3-4-6-17(16)23-19/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t13-,18+/m1/s1
InChIKeyIFBOYAFSTRYIPG-ACJLOTCBSA-N
MW403.94 g/mol
LogP4.59
Rot. Bonds8

About (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide

(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide (PubChem CID 2492250) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide
PubChem CID2492250
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide
SMILESCSCC[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H22ClN3O2S/c1-13(26-15-9-7-14(21)8-10-15)20(25)24-18(11-12-27-2)19-22-16-5-3-4-6-17(16)23-19/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t13-,18+/m1/s1
InChIKeyIFBOYAFSTRYIPG-ACJLOTCBSA-N
XLogP4.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 2089727
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide
CID 51425732
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 17488325
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide
CID 2480534
(2R)-N-(1H-benzimidazol-2-yl)-2-(4-chlorophenoxy)propanamide
CID 2089424
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,4-dichlorophenoxy)propanamide
CID 60509750
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide
CID 2128440

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide (CID 2492250) is (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide is CSCC[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide?
The InChIKey is IFBOYAFSTRYIPG-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-13(26-15-9-7-14(21)8-10-15)20(25)24-18(11-12-27-2)19-22-16-5-3-4-6-17(16)23-19/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t13-,18+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide?
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide has a molecular weight of 403.94 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide is sourced from PubChem (CID 2492250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).