(2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide

C25H25N3OS — CID 7855841

IUPAC(2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)N(C)Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C25H25N3OS/c1-18-13-15-21(16-14-18)28-23-12-8-7-11-22(23)26-25(28)30-19(2)24(29)27(3)17-20-9-5-4-6-10-20/h4-16,19H,17H2,1-3H3/t19-/m1/s1
InChIKeyNNOHPRNIMSMKHF-LJQANCHMSA-N
MW415.56 g/mol
LogP5.47
Rot. Bonds6

About (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide

(2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 7855841) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID7855841
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name(2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)N(C)Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C25H25N3OS/c1-18-13-15-21(16-14-18)28-23-12-8-7-11-22(23)26-25(28)30-19(2)24(29)27(3)17-20-9-5-4-6-10-20/h4-16,19H,17H2,1-3H3/t19-/m1/s1
InChIKeyNNOHPRNIMSMKHF-LJQANCHMSA-N
XLogP5.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 55390499
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7855833
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
CID 78763589
N-benzyl-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42981563
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 60614414
(2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8787138
(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile
CID 7855856
(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 40579205
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-methylpropanamide
CID 7756102
N-(ethylcarbamoyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 4814960
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide (CID 7855841) is (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide is Cc1ccc(-n2c(S[C@H](C)C(=O)N(C)Cc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is NNOHPRNIMSMKHF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-18-13-15-21(16-14-18)28-23-12-8-7-11-22(23)26-25(28)30-19(2)24(29)27(3)17-20-9-5-4-6-10-20/h4-16,19H,17H2,1-3H3/t19-/m1/s1.
What are the key properties of (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide?
(2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 415.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 7855841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).