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

C29H36F3N3O4S — CID 14140562

IUPAC1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C29H36F3N3O4S/c1-3-5-6-7-8-9-10-11-12-16-22(36)39-21(4-2)25-23(27(38)35-28-33-17-18-40-28)26(37)19-14-13-15-20(24(19)34-25)29(30,31)32/h13-15,17-18,21H,3-12,16H2,1-2H3,(H,34,37)(H,33,35,38)
InChIKeyDAKDECDDNHHPAG-UHFFFAOYSA-N
MW579.69 g/mol
LogP8.17
Rot. Bonds15

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

1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate (PubChem CID 14140562) has the molecular formula C29H36F3N3O4S and a molecular weight of 579.69 g/mol. Its IUPAC name is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate.

Molecular Properties

Compound Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate
PubChem CID14140562
Molecular FormulaC29H36F3N3O4S
Molecular Weight579.69 g/mol
Exact Mass579.24
IUPAC Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C29H36F3N3O4S/c1-3-5-6-7-8-9-10-11-12-16-22(36)39-21(4-2)25-23(27(38)35-28-33-17-18-40-28)26(37)19-14-13-15-20(24(19)34-25)29(30,31)32/h13-15,17-18,21H,3-12,16H2,1-2H3,(H,34,37)(H,33,35,38)
InChIKeyDAKDECDDNHHPAG-UHFFFAOYSA-N
XLogP8.17
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 dodecanoate?
The IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate (CID 14140562) is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate.
What is the SMILES notation for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate?
The canonical SMILES for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate is CCCCCCCCCCCC(=O)OC(CC)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 dodecanoate?
The InChIKey is DAKDECDDNHHPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4S/c1-3-5-6-7-8-9-10-11-12-16-22(36)39-21(4-2)25-23(27(38)35-28-33-17-18-40-28)26(37)19-14-13-15-20(24(19)34-25)29(30,31)32/h13-15,17-18,21H,3-12,16H2,1-2H3,(H,34,37)(H,33,35,38).
What are the key properties of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate?
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate has a molecular weight of 579.69 g/mol, XLogP of 8.17, 15 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 dodecanoate is sourced from PubChem (CID 14140562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).