(3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

C21H28N6O — CID 95555076

IUPAC(3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccccn1)[C@H]1CCCN(C2CCN(c3cnccn3)CC2)C1
InChIInChI=1S/C21H28N6O/c28-21(25-14-18-5-1-2-8-23-18)17-4-3-11-27(16-17)19-6-12-26(13-7-19)20-15-22-9-10-24-20/h1-2,5,8-10,15,17,19H,3-4,6-7,11-14,16H2,(H,25,28)/t17-/m0/s1
InChIKeyOKUGOFKKJPWDHU-KRWDZBQOSA-N
MW380.50 g/mol
LogP1.87
Rot. Bonds5

About (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 95555076) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
PubChem CID95555076
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccccn1)[C@H]1CCCN(C2CCN(c3cnccn3)CC2)C1
InChIInChI=1S/C21H28N6O/c28-21(25-14-18-5-1-2-8-23-18)17-4-3-11-27(16-17)19-6-12-26(13-7-19)20-15-22-9-10-24-20/h1-2,5,8-10,15,17,19H,3-4,6-7,11-14,16H2,(H,25,28)/t17-/m0/s1
InChIKeyOKUGOFKKJPWDHU-KRWDZBQOSA-N
XLogP1.87
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 56872617
(3S)-1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96575243
N-(pyridin-2-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873982
(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96580711
(3S)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96579721
1-[1-(2-methylpropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 56869421
(3R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95563492
(3R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95556400
(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96582322
(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96577754
(3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96571119
(3S)-1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95435827

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 95555076) is (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is O=C(NCc1ccccn1)[C@H]1CCCN(C2CCN(c3cnccn3)CC2)C1.
What is the InChIKey of (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is OKUGOFKKJPWDHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N6O/c28-21(25-14-18-5-1-2-8-23-18)17-4-3-11-27(16-17)19-6-12-26(13-7-19)20-15-22-9-10-24-20/h1-2,5,8-10,15,17,19H,3-4,6-7,11-14,16H2,(H,25,28)/t17-/m0/s1.
What are the key properties of (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-pyrazin-2-ylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95555076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).