N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide

C24H31N5O2S — CID 140621498

IUPACN-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESCSCCC(=O)N1CCC(c2ccc(NC(=O)C3CCN(c4cccnn4)C3)cc2)CC1
InChIInChI=1S/C24H31N5O2S/c1-32-16-11-23(30)28-13-8-19(9-14-28)18-4-6-21(7-5-18)26-24(31)20-10-15-29(17-20)22-3-2-12-25-27-22/h2-7,12,19-20H,8-11,13-17H2,1H3,(H,26,31)
InChIKeyZFUFKVSAXCZYCW-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.40
Rot. Bonds7

About N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide

N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide (PubChem CID 140621498) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
PubChem CID140621498
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC NameN-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESCSCCC(=O)N1CCC(c2ccc(NC(=O)C3CCN(c4cccnn4)C3)cc2)CC1
InChIInChI=1S/C24H31N5O2S/c1-32-16-11-23(30)28-13-8-19(9-14-28)18-4-6-21(7-5-18)26-24(31)20-10-15-29(17-20)22-3-2-12-25-27-22/h2-7,12,19-20H,8-11,13-17H2,1H3,(H,26,31)
InChIKeyZFUFKVSAXCZYCW-UHFFFAOYSA-N
XLogP3.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1-but-3-enoylpiperidin-4-yl)phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621420
N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621401
N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621530
1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide
CID 90012344
N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621522
1-pyridazin-3-yl-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 110269133
tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate
CID 86702075
N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide
CID 140621535
N-[4-[1-(2-cyclopentylacetyl)piperidin-4-yl]phenyl]-1-pyridazin-4-ylpyrrolidine-3-carboxamide
CID 140621400
4-[5-[(1-pyridazin-3-ylazetidine-3-carbonyl)amino]-2-pyridinyl]piperidine-1-carboxylic acid
CID 90012703
N-cyclobutyl-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 110269436
(3S)-N-(5-methyl-1H-pyrazol-3-yl)-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 125013785

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide (CID 140621498) is N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide is CSCCC(=O)N1CCC(c2ccc(NC(=O)C3CCN(c4cccnn4)C3)cc2)CC1.
What is the InChIKey of N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is ZFUFKVSAXCZYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-32-16-11-23(30)28-13-8-19(9-14-28)18-4-6-21(7-5-18)26-24(31)20-10-15-29(17-20)22-3-2-12-25-27-22/h2-7,12,19-20H,8-11,13-17H2,1H3,(H,26,31).
What are the key properties of N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 140621498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).