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

C20H23N3O2S — CID 2114800

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H23N3O2S/c1-25-15-9-7-14(8-10-15)13-19(24)21-18(11-12-26-2)20-22-16-5-3-4-6-17(16)23-20/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyPVKPYPKMWLUVKE-SFHVURJKSA-N
MW369.49 g/mol
LogP3.72
Rot. Bonds8

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 2114800) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide
PubChem CID2114800
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H23N3O2S/c1-25-15-9-7-14(8-10-15)13-19(24)21-18(11-12-26-2)20-22-16-5-3-4-6-17(16)23-20/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyPVKPYPKMWLUVKE-SFHVURJKSA-N
XLogP3.72
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide (CID 2114800) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is PVKPYPKMWLUVKE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-25-15-9-7-14(8-10-15)13-19(24)21-18(11-12-26-2)20-22-16-5-3-4-6-17(16)23-20/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 369.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2114800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).