1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane

C28H46N4O2S — CID 143562045

IUPAC1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane
SMILESCC(C)NC(=O)C1CCN(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1.CCC
InChIInChI=1S/C25H38N4O2S.C3H8/c1-17(2)26-23(30)19-8-11-28(16-19)32-20-6-7-22-21(14-20)27-24(25(3,4)5)29(22)15-18-9-12-31-13-10-18;1-3-2/h6-7,14,17-19H,8-13,15-16H2,1-5H3,(H,26,30);3H2,1-2H3
InChIKeyNJHBNOUIAVVHHG-UHFFFAOYSA-N
MW502.77 g/mol
LogP6.03
Rot. Bonds6

About 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane

1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane (PubChem CID 143562045) has the molecular formula C28H46N4O2S and a molecular weight of 502.77 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane.

Molecular Properties

Compound Name1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane
PubChem CID143562045
Molecular FormulaC28H46N4O2S
Molecular Weight502.77 g/mol
Exact Mass502.33
IUPAC Name1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane
SMILESCC(C)NC(=O)C1CCN(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1.CCC
InChIInChI=1S/C25H38N4O2S.C3H8/c1-17(2)26-23(30)19-8-11-28(16-19)32-20-6-7-22-21(14-20)27-24(25(3,4)5)29(22)15-18-9-12-31-13-10-18;1-3-2/h6-7,14,17-19H,8-13,15-16H2,1-5H3,(H,26,30);3H2,1-2H3
InChIKeyNJHBNOUIAVVHHG-UHFFFAOYSA-N
XLogP6.03
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 160880672
N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide
CID 143562000
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
CID 143562021
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide
CID 58010438
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline
CID 143561900
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
CID 160816801
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
2-tert-butyl-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661000

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane?
The IUPAC name of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane (CID 143562045) is 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane.
What is the SMILES notation for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane?
The canonical SMILES for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane is CC(C)NC(=O)C1CCN(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1.CCC.
What is the InChIKey of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane?
The InChIKey is NJHBNOUIAVVHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2S.C3H8/c1-17(2)26-23(30)19-8-11-28(16-19)32-20-6-7-22-21(14-20)27-24(25(3,4)5)29(22)15-18-9-12-31-13-10-18;1-3-2/h6-7,14,17-19H,8-13,15-16H2,1-5H3,(H,26,30);3H2,1-2H3.
What are the key properties of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane?
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane has a molecular weight of 502.77 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane is sourced from PubChem (CID 143562045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).