(3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide

C20H26BrN5OS — CID 95065879

IUPAC(3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1
InChIInChI=1S/C20H26BrN5OS/c1-25(2)13-11-22-20(27)15-4-3-12-26(14-15)18-9-10-19(24-23-18)28-17-7-5-16(21)6-8-17/h5-10,15H,3-4,11-14H2,1-2H3,(H,22,27)/t15-/m0/s1
InChIKeyJHQBUOWHRRCGPN-HNNXBMFYSA-N
MW464.43 g/mol
LogP3.28
Rot. Bonds7

About (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide

(3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide (PubChem CID 95065879) has the molecular formula C20H26BrN5OS and a molecular weight of 464.43 g/mol. Its IUPAC name is (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
PubChem CID95065879
Molecular FormulaC20H26BrN5OS
Molecular Weight464.43 g/mol
Exact Mass463.10
IUPAC Name(3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1
InChIInChI=1S/C20H26BrN5OS/c1-25(2)13-11-22-20(27)15-4-3-12-26(14-15)18-9-10-19(24-23-18)28-17-7-5-16(21)6-8-17/h5-10,15H,3-4,11-14H2,1-2H3,(H,22,27)/t15-/m0/s1
InChIKeyJHQBUOWHRRCGPN-HNNXBMFYSA-N
XLogP3.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 46295707
1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 50768721
(3R)-N-[2-(dimethylamino)ethyl]-1-pyridazin-3-ylpiperidine-3-carboxamide
CID 95841054
(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 92866952
(3R)-1-(6-propan-2-ylsulfanylpyridazin-3-yl)-N-propylpiperidine-3-carboxamide
CID 96538691
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95069692
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46507687
1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
CID 20947357
(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093090
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 46295719
1-(6-methylpyridazin-3-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide
CID 121118673
N-methyl-6-[3-(propylcarbamoyl)piperidin-1-yl]pyridazine-3-carboxamide
CID 133343097

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide (CID 95065879) is (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide is CN(C)CCNC(=O)[C@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1.
What is the InChIKey of (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
The InChIKey is JHQBUOWHRRCGPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26BrN5OS/c1-25(2)13-11-22-20(27)15-4-3-12-26(14-15)18-9-10-19(24-23-18)28-17-7-5-16(21)6-8-17/h5-10,15H,3-4,11-14H2,1-2H3,(H,22,27)/t15-/m0/s1.
What are the key properties of (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
(3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide has a molecular weight of 464.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95065879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).