(2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide

C29H31ClN4O2S — CID 90069180

IUPAC(2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3n2-c2ccc(CCN3CCOCC3)cc2)c(Cl)c1
InChIInChI=1S/C29H31ClN4O2S/c1-20-7-12-25(24(30)19-20)31-28(35)21(2)37-29-32-26-5-3-4-6-27(26)34(29)23-10-8-22(9-11-23)13-14-33-15-17-36-18-16-33/h3-12,19,21H,13-18H2,1-2H3,(H,31,35)/t21-/m1/s1
InChIKeyZHIQFSQKOKXFNS-OAQYLSRUSA-N
MW535.11 g/mol
LogP5.98
Rot. Bonds8

About (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide

(2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 90069180) has the molecular formula C29H31ClN4O2S and a molecular weight of 535.11 g/mol. Its IUPAC name is (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
PubChem CID90069180
Molecular FormulaC29H31ClN4O2S
Molecular Weight535.11 g/mol
Exact Mass534.19
IUPAC Name(2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3n2-c2ccc(CCN3CCOCC3)cc2)c(Cl)c1
InChIInChI=1S/C29H31ClN4O2S/c1-20-7-12-25(24(30)19-20)31-28(35)21(2)37-29-32-26-5-3-4-6-27(26)34(29)23-10-8-22(9-11-23)13-14-33-15-17-36-18-16-33/h3-12,19,21H,13-18H2,1-2H3,(H,31,35)/t21-/m1/s1
InChIKeyZHIQFSQKOKXFNS-OAQYLSRUSA-N
XLogP5.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.11
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide (CID 90069180) is (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide is Cc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3n2-c2ccc(CCN3CCOCC3)cc2)c(Cl)c1.
What is the InChIKey of (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is ZHIQFSQKOKXFNS-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31ClN4O2S/c1-20-7-12-25(24(30)19-20)31-28(35)21(2)37-29-32-26-5-3-4-6-27(26)34(29)23-10-8-22(9-11-23)13-14-33-15-17-36-18-16-33/h3-12,19,21H,13-18H2,1-2H3,(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide?
(2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 535.11 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 90069180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).