2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine

C23H28F2N6O3S — CID 144595294

IUPAC2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine
SMILESCN(C)C(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.N[C@@H]1CCCOCC1
InChIInChI=1S/C17H15F2N5O2S.C6H13NO/c1-23(2)17(26)9-4-11(18)14(12(19)5-9)16-22-13(8-27-16)15(25)21-10-6-20-24(3)7-10;7-6-2-1-4-8-5-3-6/h4-8H,1-3H3,(H,21,25);6H,1-5,7H2/t;6-/m.1/s1
InChIKeyWCCRUWZEPXFHER-FCXZQVPUSA-N
MW506.58 g/mol
LogP3.29
Rot. Bonds4

About 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine

2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine (PubChem CID 144595294) has the molecular formula C23H28F2N6O3S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine.

Molecular Properties

Compound Name2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine
PubChem CID144595294
Molecular FormulaC23H28F2N6O3S
Molecular Weight506.58 g/mol
Exact Mass506.19
IUPAC Name2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine
SMILESCN(C)C(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.N[C@@H]1CCCOCC1
InChIInChI=1S/C17H15F2N5O2S.C6H13NO/c1-23(2)17(26)9-4-11(18)14(12(19)5-9)16-22-13(8-27-16)15(25)21-10-6-20-24(3)7-10;7-6-2-1-4-8-5-3-6/h4-8H,1-3H3,(H,21,25);6H,1-5,7H2/t;6-/m.1/s1
InChIKeyWCCRUWZEPXFHER-FCXZQVPUSA-N
XLogP3.29
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane
CID 144595150
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-(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
2-(2-aminoethyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 66390582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine?
The IUPAC name of 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine (CID 144595294) is 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine.
What is the SMILES notation for 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine?
The canonical SMILES for 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine is CN(C)C(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.N[C@@H]1CCCOCC1.
What is the InChIKey of 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine?
The InChIKey is WCCRUWZEPXFHER-FCXZQVPUSA-N. The full InChI is InChI=1S/C17H15F2N5O2S.C6H13NO/c1-23(2)17(26)9-4-11(18)14(12(19)5-9)16-22-13(8-27-16)15(25)21-10-6-20-24(3)7-10;7-6-2-1-4-8-5-3-6/h4-8H,1-3H3,(H,21,25);6H,1-5,7H2/t;6-/m.1/s1.
What are the key properties of 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine?
2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine has a molecular weight of 506.58 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine is sourced from PubChem (CID 144595294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).