2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C22H24FN3OS — CID 1470375

IUPAC2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)CSc2nc3ccccc3n2Cc2ccccc2F)C1
InChIInChI=1S/C22H24FN3OS/c1-16-7-6-12-25(13-16)21(27)15-28-22-24-19-10-4-5-11-20(19)26(22)14-17-8-2-3-9-18(17)23/h2-5,8-11,16H,6-7,12-15H2,1H3/t16-/m0/s1
InChIKeyOEZXXLQVJHWSQG-INIZCTEOSA-N
MW397.52 g/mol
LogP4.57
Rot. Bonds5

About 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 1470375) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID1470375
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)CSc2nc3ccccc3n2Cc2ccccc2F)C1
InChIInChI=1S/C22H24FN3OS/c1-16-7-6-12-25(13-16)21(27)15-28-22-24-19-10-4-5-11-20(19)26(22)14-17-8-2-3-9-18(17)23/h2-5,8-11,16H,6-7,12-15H2,1H3/t16-/m0/s1
InChIKeyOEZXXLQVJHWSQG-INIZCTEOSA-N
XLogP4.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
N-cyclopropyl-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3229854
N,N-diethyl-2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 43814509
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 22424400
3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358
1-[(2-fluorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 690627
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 3224778
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7989802

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 1470375) is 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone is C[C@H]1CCCN(C(=O)CSc2nc3ccccc3n2Cc2ccccc2F)C1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is OEZXXLQVJHWSQG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-16-7-6-12-25(13-16)21(27)15-28-22-24-19-10-4-5-11-20(19)26(22)14-17-8-2-3-9-18(17)23/h2-5,8-11,16H,6-7,12-15H2,1H3/t16-/m0/s1.
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1470375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).