1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate

C22H22F3N3O4S — CID 14140561

IUPAC1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate
SMILESCCC(OC(=O)C(C)(C)C)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C22H22F3N3O4S/c1-5-13(32-19(31)21(2,3)4)16-14(18(30)28-20-26-9-10-33-20)17(29)11-7-6-8-12(15(11)27-16)22(23,24)25/h6-10,13H,5H2,1-4H3,(H,27,29)(H,26,28,30)
InChIKeySEHRHBLJNSKXNJ-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.30
Rot. Bonds5

About 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate

1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 14140561) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID14140561
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate
SMILESCCC(OC(=O)C(C)(C)C)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C22H22F3N3O4S/c1-5-13(32-19(31)21(2,3)4)16-14(18(30)28-20-26-9-10-33-20)17(29)11-7-6-8-12(15(11)27-16)22(23,24)25/h6-10,13H,5H2,1-4H3,(H,27,29)(H,26,28,30)
InChIKeySEHRHBLJNSKXNJ-UHFFFAOYSA-N
XLogP5.30
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate (CID 14140561) is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate is CCC(OC(=O)C(C)(C)C)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is SEHRHBLJNSKXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-5-13(32-19(31)21(2,3)4)16-14(18(30)28-20-26-9-10-33-20)17(29)11-7-6-8-12(15(11)27-16)22(23,24)25/h6-10,13H,5H2,1-4H3,(H,27,29)(H,26,28,30).
What are the key properties of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate?
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 481.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 14140561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).