N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide

C23H21N3O2S — CID 18586308

IUPACN-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-16-10-12-17(13-11-16)29-15-14-22(27)24-19-7-3-2-6-18(19)23-25-20-8-4-5-9-21(20)26-23/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyAQPIFFRIVIBICF-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.36
Rot. Bonds7

About N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide

N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 18586308) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID18586308
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-16-10-12-17(13-11-16)29-15-14-22(27)24-19-7-3-2-6-18(19)23-25-20-8-4-5-9-21(20)26-23/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyAQPIFFRIVIBICF-UHFFFAOYSA-N
XLogP5.36
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide (CID 18586308) is N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is AQPIFFRIVIBICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-16-10-12-17(13-11-16)29-15-14-22(27)24-19-7-3-2-6-18(19)23-25-20-8-4-5-9-21(20)26-23/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 403.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 18586308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).