2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine

C20H22ClF2N5O2S — CID 144595089

IUPAC2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
SMILESCn1cc(NC(=O)c2csc(-c3cccc(Cl)c3F)n2)cn1.NC1CCCOCC1F
InChIInChI=1S/C14H10ClFN4OS.C6H12FNO/c1-20-6-8(5-17-20)18-13(21)11-7-22-14(19-11)9-3-2-4-10(15)12(9)16;7-5-4-9-3-1-2-6(5)8/h2-7H,1H3,(H,18,21);5-6H,1-4,8H2
InChIKeyNKQWFLDVHRJTDT-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.05
Rot. Bonds3

About 2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine

2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine (PubChem CID 144595089) has the molecular formula C20H22ClF2N5O2S and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
PubChem CID144595089
Molecular FormulaC20H22ClF2N5O2S
Molecular Weight469.95 g/mol
Exact Mass469.12
IUPAC Name2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
SMILESCn1cc(NC(=O)c2csc(-c3cccc(Cl)c3F)n2)cn1.NC1CCCOCC1F
InChIInChI=1S/C14H10ClFN4OS.C6H12FNO/c1-20-6-8(5-17-20)18-13(21)11-7-22-14(19-11)9-3-2-4-10(15)12(9)16;7-5-4-9-3-1-2-6(5)8/h2-7H,1H3,(H,18,21);5-6H,1-4,8H2
InChIKeyNKQWFLDVHRJTDT-UHFFFAOYSA-N
XLogP4.05
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2,6-difluoro-4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine
CID 144595084
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
2-(2,6-difluoro-3-methoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;fluoromethane;oxepan-4-amine
CID 144595222
2-[2-(2-chloro-3-fluorophenyl)-3-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 144595351
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-[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-methylphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 144595356
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713965
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-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine (CID 144595089) is 2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine is Cn1cc(NC(=O)c2csc(-c3cccc(Cl)c3F)n2)cn1.NC1CCCOCC1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine?
The InChIKey is NKQWFLDVHRJTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4OS.C6H12FNO/c1-20-6-8(5-17-20)18-13(21)11-7-22-14(19-11)9-3-2-4-10(15)12(9)16;7-5-4-9-3-1-2-6(5)8/h2-7H,1H3,(H,18,21);5-6H,1-4,8H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine?
2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine has a molecular weight of 469.95 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-fluorooxepan-4-amine is sourced from PubChem (CID 144595089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).