1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide

C27H39N5O4S — CID 143204149

IUPAC1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1C=COCC1)S(=O)(=O)N1CCC(C(=O)NC2CC2)CC1
InChIInChI=1S/C27H39N5O4S/c1-27(2,3)26-29-23-17-22(7-8-24(23)32(26)18-19-11-15-36-16-12-19)30(4)37(34,35)31-13-9-20(10-14-31)25(33)28-21-5-6-21/h7-8,11,15,17,19-21H,5-6,9-10,12-14,16,18H2,1-4H3,(H,28,33)
InChIKeyGQRROCJFTXZCTP-UHFFFAOYSA-N
MW529.71 g/mol
LogP3.56
Rot. Bonds7

About 1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide

1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide (PubChem CID 143204149) has the molecular formula C27H39N5O4S and a molecular weight of 529.71 g/mol. Its IUPAC name is 1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide
PubChem CID143204149
Molecular FormulaC27H39N5O4S
Molecular Weight529.71 g/mol
Exact Mass529.27
IUPAC Name1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1C=COCC1)S(=O)(=O)N1CCC(C(=O)NC2CC2)CC1
InChIInChI=1S/C27H39N5O4S/c1-27(2,3)26-29-23-17-22(7-8-24(23)32(26)18-19-11-15-36-16-12-19)30(4)37(34,35)31-13-9-20(10-14-31)25(33)28-21-5-6-21/h7-8,11,15,17,19-21H,5-6,9-10,12-14,16,18H2,1-4H3,(H,28,33)
InChIKeyGQRROCJFTXZCTP-UHFFFAOYSA-N
XLogP3.56
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate
CID 143204199
N-[1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidin-3-yl]propanamide
CID 11511525
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide
CID 143204220
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
CID 11691914
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide
CID 69344338
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 23659129
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide
CID 69348187
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide
CID 158413682
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 24872097
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421

Frequently Asked Questions

What is the IUPAC name of 1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide?
The IUPAC name of 1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide (CID 143204149) is 1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide is CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1C=COCC1)S(=O)(=O)N1CCC(C(=O)NC2CC2)CC1.
What is the InChIKey of 1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide?
The InChIKey is GQRROCJFTXZCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4S/c1-27(2,3)26-29-23-17-22(7-8-24(23)32(26)18-19-11-15-36-16-12-19)30(4)37(34,35)31-13-9-20(10-14-31)25(33)28-21-5-6-21/h7-8,11,15,17,19-21H,5-6,9-10,12-14,16,18H2,1-4H3,(H,28,33).
What are the key properties of 1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide?
1-[[2-tert-butyl-1-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 3.56, 7 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-(3,4-dihydro-2H-pyran-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylpiperidine-4-carboxamide is sourced from PubChem (CID 143204149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).