2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide

C20H21ClN4OS — CID 70804705

IUPAC2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCNC(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C20H21ClN4OS/c1-22-20(26)18-19-15(10-17(27-19)13-4-6-14(21)7-5-13)16(24-25-18)9-12-3-2-8-23-11-12/h4-7,10,12,23H,2-3,8-9,11H2,1H3,(H,22,26)
InChIKeySJTXITKSRGYNHZ-UHFFFAOYSA-N
MW400.94 g/mol
LogP3.91
Rot. Bonds4

About 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide

2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 70804705) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID70804705
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCNC(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C20H21ClN4OS/c1-22-20(26)18-19-15(10-17(27-19)13-4-6-14(21)7-5-13)16(24-25-18)9-12-3-2-8-23-11-12/h4-7,10,12,23H,2-3,8-9,11H2,1H3,(H,22,26)
InChIKeySJTXITKSRGYNHZ-UHFFFAOYSA-N
XLogP3.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (CID 70804705) is 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is CNC(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is SJTXITKSRGYNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-22-20(26)18-19-15(10-17(27-19)13-4-6-14(21)7-5-13)16(24-25-18)9-12-3-2-8-23-11-12/h4-7,10,12,23H,2-3,8-9,11H2,1H3,(H,22,26).
What are the key properties of 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-methyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 70804705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).