(3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide

C22H28ClN5O — CID 96558501

IUPAC(3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2ccc(Cl)nn2)C1
InChIInChI=1S/C22H28ClN5O/c23-20-8-9-21(26-25-20)28-12-4-7-18(16-28)22(29)24-19-10-13-27(14-11-19)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,18-19H,4,7,10-16H2,(H,24,29)/t18-/m0/s1
InChIKeyRURJAEFHQNPQHP-SFHVURJKSA-N
MW413.95 g/mol
LogP3.13
Rot. Bonds5

About (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide

(3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 96558501) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide
PubChem CID96558501
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name(3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2ccc(Cl)nn2)C1
InChIInChI=1S/C22H28ClN5O/c23-20-8-9-21(26-25-20)28-12-4-7-18(16-28)22(29)24-19-10-13-27(14-11-19)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,18-19H,4,7,10-16H2,(H,24,29)/t18-/m0/s1
InChIKeyRURJAEFHQNPQHP-SFHVURJKSA-N
XLogP3.13
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1-benzylpiperidin-4-yl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 51934536
N-(1-benzylpiperidin-4-yl)-1-pyridin-4-ylpiperidine-3-carboxamide
CID 46384645
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
(3R)-N-(1-benzylpiperidin-4-yl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115278
cis-(1R,2S)-2-[[1-(6-chloropyridazin-3-yl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 167817663
(3S)-N-benzhydryl-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide
CID 51955070
N-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxamide
CID 3873283
1-(6-chloropyridazin-3-yl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 42959099
N-(1-benzylpiperidin-4-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 55556316
N-(1-benzylpiperidin-4-yl)-1-(4-methyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxamide
CID 53027910
N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(6-chloropyridazin-3-yl)piperidin-4-amine
CID 95219570
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide (CID 96558501) is (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2ccc(Cl)nn2)C1.
What is the InChIKey of (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is RURJAEFHQNPQHP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28ClN5O/c23-20-8-9-21(26-25-20)28-12-4-7-18(16-28)22(29)24-19-10-13-27(14-11-19)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,18-19H,4,7,10-16H2,(H,24,29)/t18-/m0/s1.
What are the key properties of (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide?
(3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 96558501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).