N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide

C22H31N5O3 — CID 58355176

IUPACN-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide
SMILESCC(C)CN(C(=O)c1nc2ccccc2[nH]1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C22H31N5O3/c1-15(2)14-27(22(29)20-24-18-5-3-4-6-19(18)25-20)17-11-16(12-23-13-17)21(28)26-7-9-30-10-8-26/h3-6,15-17,23H,7-14H2,1-2H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyBGILJKXQGSYODD-SJORKVTESA-N
MW413.52 g/mol
LogP1.50
Rot. Bonds5

About N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide

N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 58355176) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide
PubChem CID58355176
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide
SMILESCC(C)CN(C(=O)c1nc2ccccc2[nH]1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C22H31N5O3/c1-15(2)14-27(22(29)20-24-18-5-3-4-6-19(18)25-20)17-11-16(12-23-13-17)21(28)26-7-9-30-10-8-26/h3-6,15-17,23H,7-14H2,1-2H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyBGILJKXQGSYODD-SJORKVTESA-N
XLogP1.50
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide (CID 58355176) is N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide is CC(C)CN(C(=O)c1nc2ccccc2[nH]1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is BGILJKXQGSYODD-SJORKVTESA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15(2)14-27(22(29)20-24-18-5-3-4-6-19(18)25-20)17-11-16(12-23-13-17)21(28)26-7-9-30-10-8-26/h3-6,15-17,23H,7-14H2,1-2H3,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide?
N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 58355176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).