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

C21H23ClN4OS — CID 67705935

IUPAC2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCN(C)C(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C21H23ClN4OS/c1-26(2)21(27)19-20-16(11-18(28-20)14-5-7-15(22)8-6-14)17(24-25-19)10-13-4-3-9-23-12-13/h5-8,11,13,23H,3-4,9-10,12H2,1-2H3
InChIKeyXDIMQVLQJHZIEB-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.26
Rot. Bonds4

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

2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 67705935) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID67705935
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCN(C)C(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C21H23ClN4OS/c1-26(2)21(27)19-20-16(11-18(28-20)14-5-7-15(22)8-6-14)17(24-25-19)10-13-4-3-9-23-12-13/h5-8,11,13,23H,3-4,9-10,12H2,1-2H3
InChIKeyXDIMQVLQJHZIEB-UHFFFAOYSA-N
XLogP4.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (CID 67705935) is 2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is CN(C)C(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12.
What is the InChIKey of 2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is XDIMQVLQJHZIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-26(2)21(27)19-20-16(11-18(28-20)14-5-7-15(22)8-6-14)17(24-25-19)10-13-4-3-9-23-12-13/h5-8,11,13,23H,3-4,9-10,12H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 414.96 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N,N-dimethyl-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 67705935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).