2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine

C22H27F2N5O3S — CID 144595286

IUPAC2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine
SMILESCC(O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.NC1CCCOCC1
InChIInChI=1S/C16H14F2N4O2S.C6H13NO/c1-8(23)9-3-11(17)14(12(18)4-9)16-21-13(7-25-16)15(24)20-10-5-19-22(2)6-10;7-6-2-1-4-8-5-3-6/h3-8,23H,1-2H3,(H,20,24);6H,1-5,7H2
InChIKeyVZLWTCYXKCMGDQ-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.64
Rot. Bonds4

About 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine

2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine (PubChem CID 144595286) has the molecular formula C22H27F2N5O3S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine
PubChem CID144595286
Molecular FormulaC22H27F2N5O3S
Molecular Weight479.55 g/mol
Exact Mass479.18
IUPAC Name2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine
SMILESCC(O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.NC1CCCOCC1
InChIInChI=1S/C16H14F2N4O2S.C6H13NO/c1-8(23)9-3-11(17)14(12(18)4-9)16-21-13(7-25-16)15(24)20-10-5-19-22(2)6-10;7-6-2-1-4-8-5-3-6/h3-8,23H,1-2H3,(H,20,24);6H,1-5,7H2
InChIKeyVZLWTCYXKCMGDQ-UHFFFAOYSA-N
XLogP3.64
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
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-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-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 86713852
2-[2-(2-chloro-3-fluorophenyl)-3-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 144595351
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-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine?
The IUPAC name of 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine (CID 144595286) is 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine.
What is the SMILES notation for 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine?
The canonical SMILES for 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine is CC(O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c(F)c1.NC1CCCOCC1.
What is the InChIKey of 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine?
The InChIKey is VZLWTCYXKCMGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2S.C6H13NO/c1-8(23)9-3-11(17)14(12(18)4-9)16-21-13(7-25-16)15(24)20-10-5-19-22(2)6-10;7-6-2-1-4-8-5-3-6/h3-8,23H,1-2H3,(H,20,24);6H,1-5,7H2.
What are the key properties of 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine?
2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine has a molecular weight of 479.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;oxepan-4-amine is sourced from PubChem (CID 144595286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).