2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine

C22H28F3N5O3S — CID 144595222

IUPAC2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine
SMILESCF.COc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c1F.NC1CCCOCC1
InChIInChI=1S/C15H12F2N4O2S.C6H13NO.CH3F/c1-21-6-8(5-18-21)19-14(22)10-7-24-15(20-10)12-9(16)3-4-11(23-2)13(12)17;7-6-2-1-4-8-5-3-6;1-2/h3-7H,1-2H3,(H,19,22);6H,1-5,7H2;1H3
InChIKeyHNDLHEYAABHVNL-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.18
Rot. Bonds4

About 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine

2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine (PubChem CID 144595222) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine.

Molecular Properties

Compound Name2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine
PubChem CID144595222
Molecular FormulaC22H28F3N5O3S
Molecular Weight499.56 g/mol
Exact Mass499.19
IUPAC Name2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine
SMILESCF.COc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c1F.NC1CCCOCC1
InChIInChI=1S/C15H12F2N4O2S.C6H13NO.CH3F/c1-21-6-8(5-18-21)19-14(22)10-7-24-15(20-10)12-9(16)3-4-11(23-2)13(12)17;7-6-2-1-4-8-5-3-6;1-2/h3-7H,1-2H3,(H,19,22);6H,1-5,7H2;1H3
InChIKeyHNDLHEYAABHVNL-UHFFFAOYSA-N
XLogP4.18
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane
CID 144595150
2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine
CID 144595103
2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine
CID 144595286
fluoromethane;N-(1-methylpyrazol-4-yl)-2-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine
CID 144595370
2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine
CID 144595294
2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595084
2-(2,6-difluoro-3-methylphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 144595356
2-(3,5-difluoro-4-pyridinyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595179
2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595089
2-(3,4-dimethoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 167873536
2-[2-(2-chloro-3-fluorophenyl)-3-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 144595351
N-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 165129952

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine?
The IUPAC name of 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine (CID 144595222) is 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine.
What is the SMILES notation for 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine?
The canonical SMILES for 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine is CF.COc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c1F.NC1CCCOCC1.
What is the InChIKey of 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine?
The InChIKey is HNDLHEYAABHVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O2S.C6H13NO.CH3F/c1-21-6-8(5-18-21)19-14(22)10-7-24-15(20-10)12-9(16)3-4-11(23-2)13(12)17;7-6-2-1-4-8-5-3-6;1-2/h3-7H,1-2H3,(H,19,22);6H,1-5,7H2;1H3.
What are the key properties of 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine?
2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine has a molecular weight of 499.56 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine is sourced from PubChem (CID 144595222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).