2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide

C24H27N3O2S — CID 86961713

IUPAC2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
SMILESO=C(Cn1c(C2CC2)nc2ccccc21)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C24H27N3O2S/c28-23(15-27-22-7-2-1-6-21(22)26-24(27)18-8-9-18)25-19-5-3-4-17(14-19)16-30-20-10-12-29-13-11-20/h1-7,14,18,20H,8-13,15-16H2,(H,25,28)
InChIKeyLZJWEDIRPLCPHP-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.96
Rot. Bonds7

About 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide

2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide (PubChem CID 86961713) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
PubChem CID86961713
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
SMILESO=C(Cn1c(C2CC2)nc2ccccc21)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C24H27N3O2S/c28-23(15-27-22-7-2-1-6-21(22)26-24(27)18-8-9-18)25-19-5-3-4-17(14-19)16-30-20-10-12-29-13-11-20/h1-7,14,18,20H,8-13,15-16H2,(H,25,28)
InChIKeyLZJWEDIRPLCPHP-UHFFFAOYSA-N
XLogP4.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide (CID 86961713) is 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide is O=C(Cn1c(C2CC2)nc2ccccc21)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide?
The InChIKey is LZJWEDIRPLCPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-23(15-27-22-7-2-1-6-21(22)26-24(27)18-8-9-18)25-19-5-3-4-17(14-19)16-30-20-10-12-29-13-11-20/h1-7,14,18,20H,8-13,15-16H2,(H,25,28).
What are the key properties of 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide?
2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide has a molecular weight of 421.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 86961713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).