1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

C22H28BrN5OS — CID 50768721

IUPAC1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCCC1)C1CCN(c2ccc(Sc3ccc(Br)cc3)nn2)CC1
InChIInChI=1S/C22H28BrN5OS/c23-18-3-5-19(6-4-18)30-21-8-7-20(25-26-21)28-14-9-17(10-15-28)22(29)24-11-16-27-12-1-2-13-27/h3-8,17H,1-2,9-16H2,(H,24,29)
InChIKeyPDRIPURFKBTISA-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.82
Rot. Bonds7

About 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (PubChem CID 50768721) has the molecular formula C22H28BrN5OS and a molecular weight of 490.47 g/mol. Its IUPAC name is 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
PubChem CID50768721
Molecular FormulaC22H28BrN5OS
Molecular Weight490.47 g/mol
Exact Mass489.12
IUPAC Name1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCCC1)C1CCN(c2ccc(Sc3ccc(Br)cc3)nn2)CC1
InChIInChI=1S/C22H28BrN5OS/c23-18-3-5-19(6-4-18)30-21-8-7-20(25-26-21)28-14-9-17(10-15-28)22(29)24-11-16-27-12-1-2-13-27/h3-8,17H,1-2,9-16H2,(H,24,29)
InChIKeyPDRIPURFKBTISA-UHFFFAOYSA-N
XLogP3.82
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95065879
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 46297885
N-(3-piperidin-1-ylpropyl)-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 50771839
1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 50768489
N-[(4-methylphenyl)methyl]-1-(6-phenylsulfanylpyridazin-3-yl)piperidine-4-carboxamide
CID 50768566
N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 46295707
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid
CID 45031091
N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 92888526
1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 50768462
N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473326
1-(6-methylpyridazin-3-yl)-N-propylpiperidine-4-carboxamide
CID 121118861
1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
CID 20947357

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (CID 50768721) is 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is O=C(NCCN1CCCC1)C1CCN(c2ccc(Sc3ccc(Br)cc3)nn2)CC1.
What is the InChIKey of 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is PDRIPURFKBTISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5OS/c23-18-3-5-19(6-4-18)30-21-8-7-20(25-26-21)28-14-9-17(10-15-28)22(29)24-11-16-27-12-1-2-13-27/h3-8,17H,1-2,9-16H2,(H,24,29).
What are the key properties of 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 490.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 50768721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).