1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

C23H33N3OS — CID 59192452

IUPAC1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(SCC4CC4)ccc32)CC1
InChIInChI=1S/C23H33N3OS/c1-16(27)25-11-9-17(10-12-25)14-26-21-8-7-19(28-15-18-5-6-18)13-20(21)24-22(26)23(2,3)4/h7-8,13,17-18H,5-6,9-12,14-15H2,1-4H3
InChIKeyKULIBLQKOULIGY-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.09
Rot. Bonds5

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

1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 59192452) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID59192452
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(SCC4CC4)ccc32)CC1
InChIInChI=1S/C23H33N3OS/c1-16(27)25-11-9-17(10-12-25)14-26-21-8-7-19(28-15-18-5-6-18)13-20(21)24-22(26)23(2,3)4/h7-8,13,17-18H,5-6,9-12,14-15H2,1-4H3
InChIKeyKULIBLQKOULIGY-UHFFFAOYSA-N
XLogP5.09
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 59192452) is 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(SCC4CC4)ccc32)CC1.
What is the InChIKey of 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is KULIBLQKOULIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c1-16(27)25-11-9-17(10-12-25)14-26-21-8-7-19(28-15-18-5-6-18)13-20(21)24-22(26)23(2,3)4/h7-8,13,17-18H,5-6,9-12,14-15H2,1-4H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 399.60 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59192452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).