N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide

C19H12F3N5O2S2 — CID 162757473

IUPACN-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C19H12F3N5O2S2/c1-8-17(31-13(25-8)6-23-18(29)11-3-2-4-24-27-11)12-7-30-19(26-12)9-5-10(20)16(28)15(22)14(9)21/h2-5,7,28H,6H2,1H3,(H,23,29)
InChIKeyHPDHCXZGGOHLOK-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.08
Rot. Bonds5

About N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide

N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide (PubChem CID 162757473) has the molecular formula C19H12F3N5O2S2 and a molecular weight of 463.47 g/mol. Its IUPAC name is N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
PubChem CID162757473
Molecular FormulaC19H12F3N5O2S2
Molecular Weight463.47 g/mol
Exact Mass463.04
IUPAC NameN-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C19H12F3N5O2S2/c1-8-17(31-13(25-8)6-23-18(29)11-3-2-4-24-27-11)12-7-30-19(26-12)9-5-10(20)16(28)15(22)14(9)21/h2-5,7,28H,6H2,1H3,(H,23,29)
InChIKeyHPDHCXZGGOHLOK-UHFFFAOYSA-N
XLogP4.08
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

US20230348450, Example 151
CID 162757091
US20230348450, Example 171
CID 162757102
4-methyl-2-[1-(4-trifluoromethoxy-benzyl)-1H-pyrazol-3-yl]-thiazole-5-carboxylic acid (pyridin-3-ylmethyl)amide
CID 24951858
5-Fluoro-2-hydroxy-4-[4-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
CID 162757101
1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxamide
CID 162757488
2,3,6-Trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
CID 162757489
1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide
CID 162757506
N-[[5-[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
CID 162757624
N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
CID 162757636
N-[[5-[5-(3,5-difluoro-4-hydroxyphenyl)thiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
CID 162757732
N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
CID 162757757
[1-(3-Fluorophenyl)pyrazol-3-yl]-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 56086385

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
The IUPAC name of N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide (CID 162757473) is N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide is Cc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1.
What is the InChIKey of N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
The InChIKey is HPDHCXZGGOHLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2S2/c1-8-17(31-13(25-8)6-23-18(29)11-3-2-4-24-27-11)12-7-30-19(26-12)9-5-10(20)16(28)15(22)14(9)21/h2-5,7,28H,6H2,1H3,(H,23,29).
What are the key properties of N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 162757473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).