4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide

C19H17Cl3N4OS — CID 89016986

IUPAC4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(CC2CCCN(Cl)C2)c2cc(-c3cc(Cl)cc(Cl)c3)sc12
InChIInChI=1S/C19H17Cl3N4OS/c20-12-5-11(6-13(21)7-12)16-8-14-15(4-10-2-1-3-26(22)9-10)24-25-17(19(23)27)18(14)28-16/h5-8,10H,1-4,9H2,(H2,23,27)
InChIKeyYEPIKUGNNGAAQB-UHFFFAOYSA-N
MW455.80 g/mol
LogP5.17
Rot. Bonds4

About 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide

4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 89016986) has the molecular formula C19H17Cl3N4OS and a molecular weight of 455.80 g/mol. Its IUPAC name is 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID89016986
Molecular FormulaC19H17Cl3N4OS
Molecular Weight455.80 g/mol
Exact Mass454.02
IUPAC Name4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(CC2CCCN(Cl)C2)c2cc(-c3cc(Cl)cc(Cl)c3)sc12
InChIInChI=1S/C19H17Cl3N4OS/c20-12-5-11(6-13(21)7-12)16-8-14-15(4-10-2-1-3-26(22)9-10)24-25-17(19(23)27)18(14)28-16/h5-8,10H,1-4,9H2,(H2,23,27)
InChIKeyYEPIKUGNNGAAQB-UHFFFAOYSA-N
XLogP5.17
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.80
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide (CID 89016986) is 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide is NC(=O)c1nnc(CC2CCCN(Cl)C2)c2cc(-c3cc(Cl)cc(Cl)c3)sc12.
What is the InChIKey of 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is YEPIKUGNNGAAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4OS/c20-12-5-11(6-13(21)7-12)16-8-14-15(4-10-2-1-3-26(22)9-10)24-25-17(19(23)27)18(14)28-16/h5-8,10H,1-4,9H2,(H2,23,27).
What are the key properties of 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide?
4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 455.80 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-chloropiperidin-3-yl)methyl]-2-(3,5-dichlorophenyl)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 89016986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).