2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane

C24H39N3OS — CID 143562057

IUPAC2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
SMILESCC.CC(C)(C)c1nc2cc(SN3CCCCC3)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H33N3OS.C2H6/c1-22(2,3)21-23-19-15-18(27-24-11-5-4-6-12-24)7-8-20(19)25(21)16-17-9-13-26-14-10-17;1-2/h7-8,15,17H,4-6,9-14,16H2,1-3H3;1-2H3
InChIKeyARTKLHJUPJITDH-UHFFFAOYSA-N
MW417.66 g/mol
LogP6.28
Rot. Bonds4

About 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane

2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane (PubChem CID 143562057) has the molecular formula C24H39N3OS and a molecular weight of 417.66 g/mol. Its IUPAC name is 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane.

Molecular Properties

Compound Name2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
PubChem CID143562057
Molecular FormulaC24H39N3OS
Molecular Weight417.66 g/mol
Exact Mass417.28
IUPAC Name2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
SMILESCC.CC(C)(C)c1nc2cc(SN3CCCCC3)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H33N3OS.C2H6/c1-22(2,3)21-23-19-15-18(27-24-11-5-4-6-12-24)7-8-20(19)25(21)16-17-9-13-26-14-10-17;1-2/h7-8,15,17H,4-6,9-14,16H2,1-3H3;1-2H3
InChIKeyARTKLHJUPJITDH-UHFFFAOYSA-N
XLogP6.28
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane
CID 143562045
2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole
CID 143561916
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline
CID 143561900
2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole
CID 58010411
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
CID 143562021
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde
CID 143561930
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane?
The IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane (CID 143562057) is 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane.
What is the SMILES notation for 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane?
The canonical SMILES for 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane is CC.CC(C)(C)c1nc2cc(SN3CCCCC3)ccc2n1CC1CCOCC1.
What is the InChIKey of 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane?
The InChIKey is ARTKLHJUPJITDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS.C2H6/c1-22(2,3)21-23-19-15-18(27-24-11-5-4-6-12-24)7-8-20(19)25(21)16-17-9-13-26-14-10-17;1-2/h7-8,15,17H,4-6,9-14,16H2,1-3H3;1-2H3.
What are the key properties of 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane?
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane has a molecular weight of 417.66 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane is sourced from PubChem (CID 143562057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).