methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate

C27H21N5O2S — CID 108779929

IUPACmethyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate
SMILESCOC(=O)c1c(NCc2csc(-c3cccnc3)n2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H21N5O2S/c1-34-27(33)23-22(18-9-4-2-5-10-18)24(19-11-6-3-7-12-19)31-32-25(23)29-16-21-17-35-26(30-21)20-13-8-14-28-15-20/h2-15,17H,16H2,1H3,(H,29,32)
InChIKeyGQTWFERBGZJKCT-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.73
Rot. Bonds7

About methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate

methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate (PubChem CID 108779929) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate
PubChem CID108779929
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Namemethyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate
SMILESCOC(=O)c1c(NCc2csc(-c3cccnc3)n2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H21N5O2S/c1-34-27(33)23-22(18-9-4-2-5-10-18)24(19-11-6-3-7-12-19)31-32-25(23)29-16-21-17-35-26(30-21)20-13-8-14-28-15-20/h2-15,17H,16H2,1H3,(H,29,32)
InChIKeyGQTWFERBGZJKCT-UHFFFAOYSA-N
XLogP5.73
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 61280471
5-oxo-5-phenyl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pentanamide
CID 108749073
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 17164666
methyl 2-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoylamino]benzoate
CID 110424060
methyl 4-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 133331356
methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate
CID 108770958
methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide
CID 18613847
benzyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918530
N-benzyl-N-(2-methoxyethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 99152320
methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate
CID 80555016
2-(4-bromophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749094
6-chloro-2-methyl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 108779955

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate?
The IUPAC name of methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate (CID 108779929) is methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate.
What is the SMILES notation for methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate?
The canonical SMILES for methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate is COC(=O)c1c(NCc2csc(-c3cccnc3)n2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate?
The InChIKey is GQTWFERBGZJKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-34-27(33)23-22(18-9-4-2-5-10-18)24(19-11-6-3-7-12-19)31-32-25(23)29-16-21-17-35-26(30-21)20-13-8-14-28-15-20/h2-15,17H,16H2,1H3,(H,29,32).
What are the key properties of methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate?
methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-diphenyl-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]pyridazine-4-carboxylate is sourced from PubChem (CID 108779929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).