(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C19H22N4O2S — CID 25491326

IUPAC(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCSc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C19H22N4O2S/c1-12(23(2)11-13-4-7-15(26-3)8-5-13)18(24)20-14-6-9-16-17(10-14)22-19(25)21-16/h4-10,12H,11H2,1-3H3,(H,20,24)(H2,21,22,25)/t12-/m0/s1
InChIKeyFMWFUYVAEOVMOK-LBPRGKRZSA-N
MW370.48 g/mol
LogP3.04
Rot. Bonds6

About (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 25491326) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID25491326
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCSc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C19H22N4O2S/c1-12(23(2)11-13-4-7-15(26-3)8-5-13)18(24)20-14-6-9-16-17(10-14)22-19(25)21-16/h4-10,12H,11H2,1-3H3,(H,20,24)(H2,21,22,25)/t12-/m0/s1
InChIKeyFMWFUYVAEOVMOK-LBPRGKRZSA-N
XLogP3.04
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45352861
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45281424
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46631362
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9494628
(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594903
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9460877
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
CID 4880577
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 55430703
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 135898082
N-(2-fluorophenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 46801756
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2439515
(2R)-N-cyclopropyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 25491326) is (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is CSc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is FMWFUYVAEOVMOK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-12(23(2)11-13-4-7-15(26-3)8-5-13)18(24)20-14-6-9-16-17(10-14)22-19(25)21-16/h4-10,12H,11H2,1-3H3,(H,20,24)(H2,21,22,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 370.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 25491326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).