4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide

C23H25N7O2S — CID 118320661

IUPAC4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2cnn(CC3CCOCC3)c2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C23H25N7O2S/c24-23(31)21-19(25-11-17-3-1-2-16-6-9-33-22(16)17)10-20(28-29-21)27-18-12-26-30(14-18)13-15-4-7-32-8-5-15/h1-3,6,9-10,12,14-15H,4-5,7-8,11,13H2,(H2,24,31)(H2,25,27,28)
InChIKeySUGJBMOWGHTJSI-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.77
Rot. Bonds8

About 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide

4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide (PubChem CID 118320661) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide
PubChem CID118320661
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2cnn(CC3CCOCC3)c2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C23H25N7O2S/c24-23(31)21-19(25-11-17-3-1-2-16-6-9-33-22(16)17)10-20(28-29-21)27-18-12-26-30(14-18)13-15-4-7-32-8-5-15/h1-3,6,9-10,12,14-15H,4-5,7-8,11,13H2,(H2,24,31)(H2,25,27,28)
InChIKeySUGJBMOWGHTJSI-UHFFFAOYSA-N
XLogP3.77
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide (CID 118320661) is 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide is NC(=O)c1nnc(Nc2cnn(CC3CCOCC3)c2)cc1NCc1cccc2ccsc12.
What is the InChIKey of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The InChIKey is SUGJBMOWGHTJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c24-23(31)21-19(25-11-17-3-1-2-16-6-9-33-22(16)17)10-20(28-29-21)27-18-12-26-30(14-18)13-15-4-7-32-8-5-15/h1-3,6,9-10,12,14-15H,4-5,7-8,11,13H2,(H2,24,31)(H2,25,27,28).
What are the key properties of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide?
4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide has a molecular weight of 463.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).