1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone

C24H30N4O3S — CID 57390762

IUPAC1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccncc4)ccc32)CC1
InChIInChI=1S/C24H30N4O3S/c1-17(29)27-13-9-18(10-14-27)16-28-22-6-5-20(15-21(22)26-23(28)24(2,3)4)32(30,31)19-7-11-25-12-8-19/h5-8,11-12,15,18H,9-10,13-14,16H2,1-4H3
InChIKeyDZQCLSBGAFCGER-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.82
Rot. Bonds4

About 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone

1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 57390762) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
PubChem CID57390762
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccncc4)ccc32)CC1
InChIInChI=1S/C24H30N4O3S/c1-17(29)27-13-9-18(10-14-27)16-28-22-6-5-20(15-21(22)26-23(28)24(2,3)4)32(30,31)19-7-11-25-12-8-19/h5-8,11-12,15,18H,9-10,13-14,16H2,1-4H3
InChIKeyDZQCLSBGAFCGER-UHFFFAOYSA-N
XLogP3.82
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone (CID 57390762) is 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccncc4)ccc32)CC1.
What is the InChIKey of 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is DZQCLSBGAFCGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-17(29)27-13-9-18(10-14-27)16-28-22-6-5-20(15-21(22)26-23(28)24(2,3)4)32(30,31)19-7-11-25-12-8-19/h5-8,11-12,15,18H,9-10,13-14,16H2,1-4H3.
What are the key properties of 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 454.60 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 57390762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).