1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide

C25H34N6O4S — CID 69344338

IUPAC1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)n1cnc(C(=O)NC2CC2)c1
InChIInChI=1S/C25H34N6O4S/c1-25(2,3)24-28-20-13-19(7-8-22(20)31(24)14-17-9-11-35-12-10-17)29(4)36(33,34)30-15-21(26-16-30)23(32)27-18-5-6-18/h7-8,13,15-18H,5-6,9-12,14H2,1-4H3,(H,27,32)
InChIKeyKBVMECPUVMNWBV-UHFFFAOYSA-N
MW514.65 g/mol
LogP3.08
Rot. Bonds7

About 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide

1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide (PubChem CID 69344338) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide
PubChem CID69344338
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)n1cnc(C(=O)NC2CC2)c1
InChIInChI=1S/C25H34N6O4S/c1-25(2,3)24-28-20-13-19(7-8-22(20)31(24)14-17-9-11-35-12-10-17)29(4)36(33,34)30-15-21(26-16-30)23(32)27-18-5-6-18/h7-8,13,15-18H,5-6,9-12,14H2,1-4H3,(H,27,32)
InChIKeyKBVMECPUVMNWBV-UHFFFAOYSA-N
XLogP3.08
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide?
The IUPAC name of 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide (CID 69344338) is 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide.
What is the SMILES notation for 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide?
The canonical SMILES for 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide is CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)n1cnc(C(=O)NC2CC2)c1.
What is the InChIKey of 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide?
The InChIKey is KBVMECPUVMNWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-25(2,3)24-28-20-13-19(7-8-22(20)31(24)14-17-9-11-35-12-10-17)29(4)36(33,34)30-15-21(26-16-30)23(32)27-18-5-6-18/h7-8,13,15-18H,5-6,9-12,14H2,1-4H3,(H,27,32).
What are the key properties of 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide?
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide is sourced from PubChem (CID 69344338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).