N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide

C33H45N7O5S — CID 66728651

IUPACN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cnc(OCCN4CCCCC4)cc3n2C2CCC(C(=O)NC(C)C)CC2)c1
InChIInChI=1S/C33H45N7O5S/c1-4-15-35-46(43,44)27-10-8-9-25(20-27)32(42)38-33-37-28-22-34-30(45-19-18-39-16-6-5-7-17-39)21-29(28)40(33)26-13-11-24(12-14-26)31(41)36-23(2)3/h4,8-10,20-24,26,35H,1,5-7,11-19H2,2-3H3,(H,36,41)(H,37,38,42)
InChIKeyXKLQGQQEYNGUAB-UHFFFAOYSA-N
MW651.83 g/mol
LogP4.27
Rot. Bonds13

About N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide

N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide (PubChem CID 66728651) has the molecular formula C33H45N7O5S and a molecular weight of 651.83 g/mol. Its IUPAC name is N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
PubChem CID66728651
Molecular FormulaC33H45N7O5S
Molecular Weight651.83 g/mol
Exact Mass651.32
IUPAC NameN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cnc(OCCN4CCCCC4)cc3n2C2CCC(C(=O)NC(C)C)CC2)c1
InChIInChI=1S/C33H45N7O5S/c1-4-15-35-46(43,44)27-10-8-9-25(20-27)32(42)38-33-37-28-22-34-30(45-19-18-39-16-6-5-7-17-39)21-29(28)40(33)26-13-11-24(12-14-26)31(41)36-23(2)3/h4,8-10,20-24,26,35H,1,5-7,11-19H2,2-3H3,(H,36,41)(H,37,38,42)
InChIKeyXKLQGQQEYNGUAB-UHFFFAOYSA-N
XLogP4.27
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.83
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide (CID 66728651) is N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cnc(OCCN4CCCCC4)cc3n2C2CCC(C(=O)NC(C)C)CC2)c1.
What is the InChIKey of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is XKLQGQQEYNGUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O5S/c1-4-15-35-46(43,44)27-10-8-9-25(20-27)32(42)38-33-37-28-22-34-30(45-19-18-39-16-6-5-7-17-39)21-29(28)40(33)26-13-11-24(12-14-26)31(41)36-23(2)3/h4,8-10,20-24,26,35H,1,5-7,11-19H2,2-3H3,(H,36,41)(H,37,38,42).
What are the key properties of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide?
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 651.83 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 66728651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).