bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride

C38H40Cl3N8O3S2- — CID 158868086

IUPACbis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride
SMILESCl.NC(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12.NC(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12.[OH-]
InChIInChI=1S/2C19H19ClN4OS.ClH.H2O/c2*20-13-5-3-12(4-6-13)16-9-14-15(8-11-2-1-7-22-10-11)23-24-17(19(21)25)18(14)26-16;;/h2*3-6,9,11,22H,1-2,7-8,10H2,(H2,21,25);1H;1H2/p-1
InChIKeyQOOGKFWZGNNETG-UHFFFAOYSA-M
MW827.28 g/mol
LogP7.55
Rot. Bonds8

About bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride

bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride (PubChem CID 158868086) has the molecular formula C38H40Cl3N8O3S2- and a molecular weight of 827.28 g/mol. Its IUPAC name is bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride.

Molecular Properties

Compound Namebis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride
PubChem CID158868086
Molecular FormulaC38H40Cl3N8O3S2-
Molecular Weight827.28 g/mol
Exact Mass825.17
IUPAC Namebis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride
SMILESCl.NC(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12.NC(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12.[OH-]
InChIInChI=1S/2C19H19ClN4OS.ClH.H2O/c2*20-13-5-3-12(4-6-13)16-9-14-15(8-11-2-1-7-22-10-11)23-24-17(19(21)25)18(14)26-16;;/h2*3-6,9,11,22H,1-2,7-8,10H2,(H2,21,25);1H;1H2/p-1
InChIKeyQOOGKFWZGNNETG-UHFFFAOYSA-M
XLogP7.55
TPSA191.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.28
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride?
The IUPAC name of bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride (CID 158868086) is bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride.
What is the SMILES notation for bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride?
The canonical SMILES for bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride is Cl.NC(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12.NC(=O)c1nnc(CC2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12.[OH-].
What is the InChIKey of bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride?
The InChIKey is QOOGKFWZGNNETG-UHFFFAOYSA-M. The full InChI is InChI=1S/2C19H19ClN4OS.ClH.H2O/c2*20-13-5-3-12(4-6-13)16-9-14-15(8-11-2-1-7-22-10-11)23-24-17(19(21)25)18(14)26-16;;/h2*3-6,9,11,22H,1-2,7-8,10H2,(H2,21,25);1H;1H2/p-1.
What are the key properties of bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride?
bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride has a molecular weight of 827.28 g/mol, XLogP of 7.55, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride is sourced from PubChem (CID 158868086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).