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

C20H13F3N4O2S2 — CID 162757757

IUPACN-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)c1
InChIInChI=1S/C20H13F3N4O2S2/c1-9-19(31-15(26-9)7-24-20(29)13-3-2-4-25-27-13)10-5-14(30-8-10)11-6-12(21)18(28)17(23)16(11)22/h2-6,8,28H,7H2,1H3,(H,24,29)
InChIKeyCWHNLSFZMSJYDQ-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.69
Rot. Bonds5

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

N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide (PubChem CID 162757757) has the molecular formula C20H13F3N4O2S2 and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
PubChem CID162757757
Molecular FormulaC20H13F3N4O2S2
Molecular Weight462.48 g/mol
Exact Mass462.04
IUPAC NameN-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)c1
InChIInChI=1S/C20H13F3N4O2S2/c1-9-19(31-15(26-9)7-24-20(29)13-3-2-4-25-27-13)10-5-14(30-8-10)11-6-12(21)18(28)17(23)16(11)22/h2-6,8,28H,7H2,1H3,(H,24,29)
InChIKeyCWHNLSFZMSJYDQ-UHFFFAOYSA-N
XLogP4.69
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
The IUPAC name of 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) is N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide is Cc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)c1.
What is the InChIKey of N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
The InChIKey is CWHNLSFZMSJYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2S2/c1-9-19(31-15(26-9)7-24-20(29)13-3-2-4-25-27-13)10-5-14(30-8-10)11-6-12(21)18(28)17(23)16(11)22/h2-6,8,28H,7H2,1H3,(H,24,29).
What are the key properties of N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-[5-(2,3,5-trifluoro-4-hydroxyphenyl)thiophen-3-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 162757757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).