N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

C21H25N3O3S — CID 40652385

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C21H25N3O3S/c1-26-18-9-8-14(12-19(18)27-2)13-20(25)22-17(10-11-28-3)21-23-15-6-4-5-7-16(15)24-21/h4-9,12,17H,10-11,13H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyASHKKDDJQRYRHQ-KRWDZBQOSA-N
MW399.52 g/mol
LogP3.73
Rot. Bonds9

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 40652385) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID40652385
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C21H25N3O3S/c1-26-18-9-8-14(12-19(18)27-2)13-20(25)22-17(10-11-28-3)21-23-15-6-4-5-7-16(15)24-21/h4-9,12,17H,10-11,13H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyASHKKDDJQRYRHQ-KRWDZBQOSA-N
XLogP3.73
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 46560894
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethylphenyl)acetamide
CID 4807149
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
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-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 42916315
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 75489715
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-thiophen-2-ylacetamide
CID 2084751
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]hexanamide
CID 46603847
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 40652385) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is ASHKKDDJQRYRHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-26-18-9-8-14(12-19(18)27-2)13-20(25)22-17(10-11-28-3)21-23-15-6-4-5-7-16(15)24-21/h4-9,12,17H,10-11,13H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 399.52 g/mol, XLogP of 3.73, 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-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 40652385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).