2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine

C22H27F2N5O2S — CID 144595103

IUPAC2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine
SMILESCCc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.NC1CCCOCC1
InChIInChI=1S/C16H14F2N4OS.C6H13NO/c1-3-9-4-11(17)14(12(18)5-9)16-21-13(8-24-16)15(23)20-10-6-19-22(2)7-10;7-6-2-1-4-8-5-3-6/h4-8H,3H2,1-2H3,(H,20,23);6H,1-5,7H2
InChIKeyFSUXTOWKTOLEIR-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.15
Rot. Bonds4

About 2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine

2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine (PubChem CID 144595103) has the molecular formula C22H27F2N5O2S and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine.

Molecular Properties

Compound Name2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine
PubChem CID144595103
Molecular FormulaC22H27F2N5O2S
Molecular Weight463.55 g/mol
Exact Mass463.19
IUPAC Name2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine
SMILESCCc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.NC1CCCOCC1
InChIInChI=1S/C16H14F2N4OS.C6H13NO/c1-3-9-4-11(17)14(12(18)5-9)16-21-13(8-24-16)15(23)20-10-6-19-22(2)7-10;7-6-2-1-4-8-5-3-6/h4-8H,3H2,1-2H3,(H,20,23);6H,1-5,7H2
InChIKeyFSUXTOWKTOLEIR-UHFFFAOYSA-N
XLogP4.15
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine
CID 144595286
2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane
CID 144595150
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-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine
CID 144595222
fluoromethane;N-(1-methylpyrazol-4-yl)-2-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine
CID 144595370
2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595084
2-(3,5-difluoro-4-pyridinyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595179
2-(2,6-difluoro-3-methylphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 144595356
2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595089
2-(2-aminoethyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 66390582
2-(4-ethoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 32609720
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-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine?
The IUPAC name of 2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine (CID 144595103) is 2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine.
What is the SMILES notation for 2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine?
The canonical SMILES for 2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine is CCc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.NC1CCCOCC1.
What is the InChIKey of 2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine?
The InChIKey is FSUXTOWKTOLEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4OS.C6H13NO/c1-3-9-4-11(17)14(12(18)5-9)16-21-13(8-24-16)15(23)20-10-6-19-22(2)7-10;7-6-2-1-4-8-5-3-6/h4-8H,3H2,1-2H3,(H,20,23);6H,1-5,7H2.
What are the key properties of 2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine?
2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine has a molecular weight of 463.55 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine is sourced from PubChem (CID 144595103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).