N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C19H17F3N4O3S — CID 70462074

IUPACN-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCCC(NC(C)=O)N(C(=O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O)c1nccs1
InChIInChI=1S/C19H17F3N4O3S/c1-3-14(25-10(2)27)26(18-23-7-8-30-18)17(29)12-9-24-15-11(16(12)28)5-4-6-13(15)19(20,21)22/h4-9,14H,3H2,1-2H3,(H,24,28)(H,25,27)
InChIKeySNQPGUGTXIYKTA-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.52
Rot. Bonds5

About N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 70462074) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID70462074
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC NameN-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCCC(NC(C)=O)N(C(=O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O)c1nccs1
InChIInChI=1S/C19H17F3N4O3S/c1-3-14(25-10(2)27)26(18-23-7-8-30-18)17(29)12-9-24-15-11(16(12)28)5-4-6-13(15)19(20,21)22/h4-9,14H,3H2,1-2H3,(H,24,28)(H,25,27)
InChIKeySNQPGUGTXIYKTA-UHFFFAOYSA-N
XLogP3.52
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-oxo-N-propyl-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 70463970
4-oxo-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 42589550
[3-[ethyl(1,3-thiazol-2-yl)carbamoyl]-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl] propanoate
CID 70450695
4-oxo-N-(1,3-thiazol-2-yl)-N-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 70536916
1-[7-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 82391412
N-(2-methoxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 42589534
N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 53246411
ethyl 2-amino-2-[7-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 115073299
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate
CID 14140563
3-iodo-8-(trifluoromethyl)-1H-quinolin-4-one
CID 102537545
ethane;3-ethyl-7-(trifluoromethyl)-1H-indole
CID 177016084
1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea
CID 56931558

Frequently Asked Questions

What is the IUPAC name of N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 70462074) is N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is CCC(NC(C)=O)N(C(=O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O)c1nccs1.
What is the InChIKey of N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is SNQPGUGTXIYKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-3-14(25-10(2)27)26(18-23-7-8-30-18)17(29)12-9-24-15-11(16(12)28)5-4-6-13(15)19(20,21)22/h4-9,14H,3H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 438.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetamidopropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 70462074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).