2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C24H25ClN6OS — CID 41184962

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl
InChIInChI=1S/C24H25ClN6OS/c1-17-8-6-7-13-30(17)23(32)15-33-24-28-27-22(31(24)20-11-4-2-9-18(20)25)14-29-16-26-19-10-3-5-12-21(19)29/h2-5,9-12,16-17H,6-8,13-15H2,1H3/t17-/m0/s1
InChIKeyHXEKEBOXMDRJDC-KRWDZBQOSA-N
MW481.03 g/mol
LogP4.81
Rot. Bonds6

About 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 41184962) has the molecular formula C24H25ClN6OS and a molecular weight of 481.03 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID41184962
Molecular FormulaC24H25ClN6OS
Molecular Weight481.03 g/mol
Exact Mass480.15
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl
InChIInChI=1S/C24H25ClN6OS/c1-17-8-6-7-13-30(17)23(32)15-33-24-28-27-22(31(24)20-11-4-2-9-18(20)25)14-29-16-26-19-10-3-5-12-21(19)29/h2-5,9-12,16-17H,6-8,13-15H2,1H3/t17-/m0/s1
InChIKeyHXEKEBOXMDRJDC-KRWDZBQOSA-N
XLogP4.81
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.03
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 41184962) is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is C[C@H]1CCCCN1C(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is HXEKEBOXMDRJDC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClN6OS/c1-17-8-6-7-13-30(17)23(32)15-33-24-28-27-22(31(24)20-11-4-2-9-18(20)25)14-29-16-26-19-10-3-5-12-21(19)29/h2-5,9-12,16-17H,6-8,13-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 481.03 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 41184962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).