(3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide

C25H35N5O — CID 92889710

IUPAC(3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H]2CCCN(c3ccc(N4CCCCC4)nn3)C2)c(C)c1
InChIInChI=1S/C25H35N5O/c1-18-9-10-22(19(2)16-18)20(3)26-25(31)21-8-7-15-30(17-21)24-12-11-23(27-28-24)29-13-5-4-6-14-29/h9-12,16,20-21H,4-8,13-15,17H2,1-3H3,(H,26,31)/t20-,21-/m0/s1
InChIKeyNBZILSHPMJHEGF-SFTDATJTSA-N
MW421.59 g/mol
LogP4.18
Rot. Bonds5

About (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide

(3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 92889710) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID92889710
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name(3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H]2CCCN(c3ccc(N4CCCCC4)nn3)C2)c(C)c1
InChIInChI=1S/C25H35N5O/c1-18-9-10-22(19(2)16-18)20(3)26-25(31)21-8-7-15-30(17-21)24-12-11-23(27-28-24)29-13-5-4-6-14-29/h9-12,16,20-21H,4-8,13-15,17H2,1-3H3,(H,26,31)/t20-,21-/m0/s1
InChIKeyNBZILSHPMJHEGF-SFTDATJTSA-N
XLogP4.18
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-[1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 50785680
(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 92889709
(3R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 95396939
(3R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 93488028
1-(6-methylpyridazin-3-yl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 121118534
(3S)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 95055554
N-[1-(2,4-dimethylphenyl)ethyl]-1-methylpiperidine-4-carboxamide
CID 132649676
1-(6-chloropyridazin-3-yl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 42959099
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
CID 53282828
(3S)-N-cyclopropyl-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055724
(3R)-1-(6-chloropyridazin-3-yl)-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
CID 51983822
(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055740

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 92889710) is (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide is Cc1ccc([C@H](C)NC(=O)[C@H]2CCCN(c3ccc(N4CCCCC4)nn3)C2)c(C)c1.
What is the InChIKey of (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is NBZILSHPMJHEGF-SFTDATJTSA-N. The full InChI is InChI=1S/C25H35N5O/c1-18-9-10-22(19(2)16-18)20(3)26-25(31)21-8-7-15-30(17-21)24-12-11-23(27-28-24)29-13-5-4-6-14-29/h9-12,16,20-21H,4-8,13-15,17H2,1-3H3,(H,26,31)/t20-,21-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
(3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92889710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).