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

C21H24F3N5O3S — CID 144595084

IUPAC2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.NC1CCCOCC1F
InChIInChI=1S/C15H12F2N4O2S.C6H12FNO/c1-21-6-8(5-18-21)19-14(22)12-7-24-15(20-12)13-10(16)3-9(23-2)4-11(13)17;7-5-4-9-3-1-2-6(5)8/h3-7H,1-2H3,(H,19,22);5-6H,1-4,8H2
InChIKeyVQIFQRYYNIFMBE-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.54
Rot. Bonds4

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

2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine (PubChem CID 144595084) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine.

Molecular Properties

Compound Name2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
PubChem CID144595084
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.NC1CCCOCC1F
InChIInChI=1S/C15H12F2N4O2S.C6H12FNO/c1-21-6-8(5-18-21)19-14(22)12-7-24-15(20-12)13-10(16)3-9(23-2)4-11(13)17;7-5-4-9-3-1-2-6(5)8/h3-7H,1-2H3,(H,19,22);5-6H,1-4,8H2
InChIKeyVQIFQRYYNIFMBE-UHFFFAOYSA-N
XLogP3.54
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine
CID 144595222
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-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane
CID 144595150
fluoromethane;N-(1-methylpyrazol-4-yl)-2-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine
CID 144595370
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(oxolan-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 73438360
2-(2,6-difluoro-3-methylphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 144595356
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine?
The IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine (CID 144595084) is 2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine.
What is the SMILES notation for 2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine?
The canonical SMILES for 2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine is COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.NC1CCCOCC1F.
What is the InChIKey of 2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine?
The InChIKey is VQIFQRYYNIFMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O2S.C6H12FNO/c1-21-6-8(5-18-21)19-14(22)12-7-24-15(20-12)13-10(16)3-9(23-2)4-11(13)17;7-5-4-9-3-1-2-6(5)8/h3-7H,1-2H3,(H,19,22);5-6H,1-4,8H2.
What are the key properties of 2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine?
2-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine has a molecular weight of 483.52 g/mol, XLogP of 3.54, 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-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine is sourced from PubChem (CID 144595084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).