N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide

C21H21FN4OS — CID 71793984

IUPACN-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1
InChIInChI=1S/C21H21FN4OS/c1-14-9-12-28-20(14)21(27)23-17-7-10-26(11-8-17)19-6-5-18(24-25-19)15-3-2-4-16(22)13-15/h2-6,9,12-13,17H,7-8,10-11H2,1H3,(H,23,27)
InChIKeyZCCJBUWLPKGKCF-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.05
Rot. Bonds4

About N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide

N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide (PubChem CID 71793984) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide
PubChem CID71793984
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC NameN-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1
InChIInChI=1S/C21H21FN4OS/c1-14-9-12-28-20(14)21(27)23-17-7-10-26(11-8-17)19-6-5-18(24-25-19)15-3-2-4-16(22)13-15/h2-6,9,12-13,17H,7-8,10-11H2,1H3,(H,23,27)
InChIKeyZCCJBUWLPKGKCF-UHFFFAOYSA-N
XLogP4.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide (CID 71793984) is N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1.
What is the InChIKey of N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide?
The InChIKey is ZCCJBUWLPKGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-14-9-12-28-20(14)21(27)23-17-7-10-26(11-8-17)19-6-5-18(24-25-19)15-3-2-4-16(22)13-15/h2-6,9,12-13,17H,7-8,10-11H2,1H3,(H,23,27).
What are the key properties of N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide?
N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 71793984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).