N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide

C21H25N3OS2 — CID 17488325

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCSCCC(NC(=O)C(C)Sc1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3OS2/c1-14-8-10-16(11-9-14)27-15(2)21(25)24-19(12-13-26-3)20-22-17-6-4-5-7-18(17)23-20/h4-11,15,19H,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGBYNZLOKBRKTEY-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.96
Rot. Bonds8

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 17488325) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID17488325
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCSCCC(NC(=O)C(C)Sc1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3OS2/c1-14-8-10-16(11-9-14)27-15(2)21(25)24-19(12-13-26-3)20-22-17-6-4-5-7-18(17)23-20/h4-11,15,19H,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGBYNZLOKBRKTEY-UHFFFAOYSA-N
XLogP4.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide
CID 2492250
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide
CID 51966027
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 27260322
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide (CID 17488325) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide is CSCCC(NC(=O)C(C)Sc1ccc(C)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is GBYNZLOKBRKTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-14-8-10-16(11-9-14)27-15(2)21(25)24-19(12-13-26-3)20-22-17-6-4-5-7-18(17)23-20/h4-11,15,19H,12-13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 399.59 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 17488325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).