N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide

C30H39N5O4S — CID 57345939

IUPACN-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(CN4CCCCC4)ccc3n2C2CCC(CO)CC2)c1
InChIInChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)
InChIKeyLWJAHJMKAARBCO-UHFFFAOYSA-N
MW565.74 g/mol
LogP4.46
Rot. Bonds10

About N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide

N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide (PubChem CID 57345939) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
PubChem CID57345939
Molecular FormulaC30H39N5O4S
Molecular Weight565.74 g/mol
Exact Mass565.27
IUPAC NameN-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(CN4CCCCC4)ccc3n2C2CCC(CO)CC2)c1
InChIInChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)
InChIKeyLWJAHJMKAARBCO-UHFFFAOYSA-N
XLogP4.46
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide (CID 57345939) is N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(CN4CCCCC4)ccc3n2C2CCC(CO)CC2)c1.
What is the InChIKey of N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is LWJAHJMKAARBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37).
What are the key properties of N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide?
N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 565.74 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 57345939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).