(3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide

C21H21ClN4O2 — CID 30866249

IUPAC(3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1CCCN(c2ccc(-c3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C21H21ClN4O2/c22-17-7-5-15(6-8-17)19-9-10-20(25-24-19)26-11-1-3-16(14-26)21(27)23-13-18-4-2-12-28-18/h2,4-10,12,16H,1,3,11,13-14H2,(H,23,27)/t16-/m0/s1
InChIKeyGRASXAIOAKQFNA-INIZCTEOSA-N
MW396.88 g/mol
LogP3.92
Rot. Bonds5

About (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 30866249) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
PubChem CID30866249
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name(3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1CCCN(c2ccc(-c3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C21H21ClN4O2/c22-17-7-5-15(6-8-17)19-9-10-20(25-24-19)26-11-1-3-16(14-26)21(27)23-13-18-4-2-12-28-18/h2,4-10,12,16H,1,3,11,13-14H2,(H,23,27)/t16-/m0/s1
InChIKeyGRASXAIOAKQFNA-INIZCTEOSA-N
XLogP3.92
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 46329045
(3S)-N-(furan-2-ylmethyl)-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 97264818
1-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 46329039
N-(furan-2-ylmethyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52992969
(3R)-N-[(2-chlorophenyl)methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351172
1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 121071544
N-(furan-2-ylmethyl)-1-pyridin-4-ylpiperidine-3-carboxamide
CID 20973198
(3S)-N-(4-chlorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351128
N-[(2-fluorophenyl)methyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121071493
1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 121070412
(3S)-N-[(4-chlorophenyl)methyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 30356026
(3S)-N-(furan-2-ylmethyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 40639433

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide (CID 30866249) is (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide is O=C(NCc1ccco1)[C@H]1CCCN(c2ccc(-c3ccc(Cl)cc3)nn2)C1.
What is the InChIKey of (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is GRASXAIOAKQFNA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-7-5-15(6-8-17)19-9-10-20(25-24-19)26-11-1-3-16(14-26)21(27)23-13-18-4-2-12-28-18/h2,4-10,12,16H,1,3,11,13-14H2,(H,23,27)/t16-/m0/s1.
What are the key properties of (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 30866249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).