(3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide

C23H33N5O — CID 95550117

IUPAC(3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCn1ccnc1)[C@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H33N5O/c29-23(25-11-16-27-15-10-24-19-27)21-7-4-12-28(18-21)22-8-13-26(14-9-22)17-20-5-2-1-3-6-20/h1-3,5-6,10,15,19,21-22H,4,7-9,11-14,16-18H2,(H,25,29)/t21-/m0/s1
InChIKeyDPCUMMLXARMNAN-NRFANRHFSA-N
MW395.55 g/mol
LogP2.38
Rot. Bonds7

About (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide

(3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide (PubChem CID 95550117) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide
PubChem CID95550117
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name(3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCn1ccnc1)[C@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H33N5O/c29-23(25-11-16-27-15-10-24-19-27)21-7-4-12-28(18-21)22-8-13-26(14-9-22)17-20-5-2-1-3-6-20/h1-3,5-6,10,15,19,21-22H,4,7-9,11-14,16-18H2,(H,25,29)/t21-/m0/s1
InChIKeyDPCUMMLXARMNAN-NRFANRHFSA-N
XLogP2.38
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
CID 56875334
(3S)-N-benzyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 25288590
(3R)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide
CID 95552903
1-(1-benzylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 45169933
(3R)-N-(2-pyridin-3-ylethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96573997
N-(2-pyridin-3-ylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70731407
(3R)-N-(2-pyridin-2-ylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96582429
N-butyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45204948
6-benzyl-N-(2-imidazol-1-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467180
N-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43925980
1-(1-benzylpiperidin-4-yl)-N-(1H-imidazol-2-ylmethyl)piperidine-3-carboxamide
CID 56857606
N-benzyl-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 45247244

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide (CID 95550117) is (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide is O=C(NCCn1ccnc1)[C@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide?
The InChIKey is DPCUMMLXARMNAN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N5O/c29-23(25-11-16-27-15-10-24-19-27)21-7-4-12-28(18-21)22-8-13-26(14-9-22)17-20-5-2-1-3-6-20/h1-3,5-6,10,15,19,21-22H,4,7-9,11-14,16-18H2,(H,25,29)/t21-/m0/s1.
What are the key properties of (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide?
(3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95550117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).