4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol

C25H31N3OS — CID 148963738

IUPAC4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol
SMILESC=Cc1cc(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(O)CC2)ccn1
InChIInChI=1S/C25H31N3OS/c1-5-18-14-21(12-13-26-18)30-20-10-11-23-22(15-20)27-24(25(2,3)4)28(23)16-17-6-8-19(29)9-7-17/h5,10-15,17,19,29H,1,6-9,16H2,2-4H3
InChIKeyPSICOVBTNQVPIC-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.07
Rot. Bonds5

About 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol

4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol (PubChem CID 148963738) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol
PubChem CID148963738
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol
SMILESC=Cc1cc(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(O)CC2)ccn1
InChIInChI=1S/C25H31N3OS/c1-5-18-14-21(12-13-26-18)30-20-10-11-23-22(15-20)27-24(25(2,3)4)28(23)16-17-6-8-19(29)9-7-17/h5,10-15,17,19,29H,1,6-9,16H2,2-4H3
InChIKeyPSICOVBTNQVPIC-UHFFFAOYSA-N
XLogP6.07
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole
CID 58010411
4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 58010361
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
CID 143562021
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 59192452
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol
CID 58010440
N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide
CID 58010438
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde
CID 143561930
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline
CID 143561900
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004

Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol (CID 148963738) is 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol is C=Cc1cc(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(O)CC2)ccn1.
What is the InChIKey of 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol?
The InChIKey is PSICOVBTNQVPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-5-18-14-21(12-13-26-18)30-20-10-11-23-22(15-20)27-24(25(2,3)4)28(23)16-17-6-8-19(29)9-7-17/h5,10-15,17,19,29H,1,6-9,16H2,2-4H3.
What are the key properties of 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol?
4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol has a molecular weight of 421.61 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 148963738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).