N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide

C30H39N5O2 — CID 56653441

IUPACN-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1
InChIInChI=1S/C30H39N5O2/c1-21(2)31-28(36)24-12-14-25(15-13-24)35-27-19-22(20-34-17-7-4-8-18-34)11-16-26(27)32-30(35)33-29(37)23-9-5-3-6-10-23/h3,5-6,9-11,16,19,21,24-25H,4,7-8,12-15,17-18,20H2,1-2H3,(H,31,36)(H,32,33,37)
InChIKeyWWRKLZVAEXLOPU-UHFFFAOYSA-N
MW501.68 g/mol
LogP5.53
Rot. Bonds7

About N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide

N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (PubChem CID 56653441) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
PubChem CID56653441
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC NameN-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1
InChIInChI=1S/C30H39N5O2/c1-21(2)31-28(36)24-12-14-25(15-13-24)35-27-19-22(20-34-17-7-4-8-18-34)11-16-26(27)32-30(35)33-29(37)23-9-5-3-6-10-23/h3,5-6,9-11,16,19,21,24-25H,4,7-8,12-15,17-18,20H2,1-2H3,(H,31,36)(H,32,33,37)
InChIKeyWWRKLZVAEXLOPU-UHFFFAOYSA-N
XLogP5.53
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The IUPAC name of N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (CID 56653441) is N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1.
What is the InChIKey of N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The InChIKey is WWRKLZVAEXLOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-21(2)31-28(36)24-12-14-25(15-13-24)35-27-19-22(20-34-17-7-4-8-18-34)11-16-26(27)32-30(35)33-29(37)23-9-5-3-6-10-23/h3,5-6,9-11,16,19,21,24-25H,4,7-8,12-15,17-18,20H2,1-2H3,(H,31,36)(H,32,33,37).
What are the key properties of N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide has a molecular weight of 501.68 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 56653441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).