2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone

C20H23N5OS — CID 120731170

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
SMILESCC(SCC(=O)N1CCNCC1c1cccnc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H23N5OS/c1-14(20-23-16-6-2-3-7-17(16)24-20)27-13-19(26)25-10-9-22-12-18(25)15-5-4-8-21-11-15/h2-8,11,14,18,22H,9-10,12-13H2,1H3,(H,23,24)
InChIKeyAFYIKLHKQBNYMT-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.93
Rot. Bonds5

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone (PubChem CID 120731170) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
PubChem CID120731170
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
SMILESCC(SCC(=O)N1CCNCC1c1cccnc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H23N5OS/c1-14(20-23-16-6-2-3-7-17(16)24-20)27-13-19(26)25-10-9-22-12-18(25)15-5-4-8-21-11-15/h2-8,11,14,18,22H,9-10,12-13H2,1H3,(H,23,24)
InChIKeyAFYIKLHKQBNYMT-UHFFFAOYSA-N
XLogP2.93
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737054
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120737053
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
N-methyl-N-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]acetamide
CID 120729613
3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732515
2-ethyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731770
2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 120730837

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone (CID 120731170) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone is CC(SCC(=O)N1CCNCC1c1cccnc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
The InChIKey is AFYIKLHKQBNYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-14(20-23-16-6-2-3-7-17(16)24-20)27-13-19(26)25-10-9-22-12-18(25)15-5-4-8-21-11-15/h2-8,11,14,18,22H,9-10,12-13H2,1H3,(H,23,24).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone has a molecular weight of 381.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 120731170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).