N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide

C21H23N5OS — CID 113043710

IUPACN-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide
SMILESCc1cccc(N2CCN(c3ccc(NC(=O)c4cccs4)nn3)CC2)c1C
InChIInChI=1S/C21H23N5OS/c1-15-5-3-6-17(16(15)2)25-10-12-26(13-11-25)20-9-8-19(23-24-20)22-21(27)18-7-4-14-28-18/h3-9,14H,10-13H2,1-2H3,(H,22,23,27)
InChIKeyOXROLVHSVBTECG-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.73
Rot. Bonds4

About N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide

N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide (PubChem CID 113043710) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide
PubChem CID113043710
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide
SMILESCc1cccc(N2CCN(c3ccc(NC(=O)c4cccs4)nn3)CC2)c1C
InChIInChI=1S/C21H23N5OS/c1-15-5-3-6-17(16(15)2)25-10-12-26(13-11-25)20-9-8-19(23-24-20)22-21(27)18-7-4-14-28-18/h3-9,14H,10-13H2,1-2H3,(H,22,23,27)
InChIKeyOXROLVHSVBTECG-UHFFFAOYSA-N
XLogP3.73
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide (CID 113043710) is N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide is Cc1cccc(N2CCN(c3ccc(NC(=O)c4cccs4)nn3)CC2)c1C.
What is the InChIKey of N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide?
The InChIKey is OXROLVHSVBTECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-15-5-3-6-17(16(15)2)25-10-12-26(13-11-25)20-9-8-19(23-24-20)22-21(27)18-7-4-14-28-18/h3-9,14H,10-13H2,1-2H3,(H,22,23,27).
What are the key properties of N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide?
N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 113043710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).