N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide

C29H28N4OS2 — CID 2115768

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide
SMILESCSCC[C@H](NC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H28N4OS2/c1-19-12-14-20(15-13-19)27-25(33-29(36-27)21-8-4-3-5-9-21)18-26(34)30-24(16-17-35-2)28-31-22-10-6-7-11-23(22)32-28/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,32)/t24-/m0/s1
InChIKeyLGRCXXJFNCDAPD-DEOSSOPVSA-N
MW512.70 g/mol
LogP6.81
Rot. Bonds9

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide (PubChem CID 2115768) has the molecular formula C29H28N4OS2 and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide
PubChem CID2115768
Molecular FormulaC29H28N4OS2
Molecular Weight512.70 g/mol
Exact Mass512.17
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide
SMILESCSCC[C@H](NC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H28N4OS2/c1-19-12-14-20(15-13-19)27-25(33-29(36-27)21-8-4-3-5-9-21)18-26(34)30-24(16-17-35-2)28-31-22-10-6-7-11-23(22)32-28/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,32)/t24-/m0/s1
InChIKeyLGRCXXJFNCDAPD-DEOSSOPVSA-N
XLogP6.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethylphenyl)acetamide
CID 4807149
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-thiophen-2-ylacetamide
CID 2084751
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 51425636
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1H-indol-3-yl)acetamide
CID 2124947
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 42916315
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 40652385
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide (CID 2115768) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide is CSCC[C@H](NC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide?
The InChIKey is LGRCXXJFNCDAPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28N4OS2/c1-19-12-14-20(15-13-19)27-25(33-29(36-27)21-8-4-3-5-9-21)18-26(34)30-24(16-17-35-2)28-31-22-10-6-7-11-23(22)32-28/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,32)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 512.70 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 2115768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).