N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide

C21H15ClF3N3O2S — CID 71012147

IUPACN-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=CSC1C(=O)N(Cc1c(F)c(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClF3N3O2S/c1-10-19(31-9-26-10)21(30)28(12-4-2-3-11(22)7-12)8-14-13-5-6-15(23)17(25)18(13)27-20(29)16(14)24/h2-7,9-10,19H,8H2,1H3,(H,27,29)
InChIKeyQBMJISBDGWSCCA-UHFFFAOYSA-N
MW465.88 g/mol
LogP4.66
Rot. Bonds4

About N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide

N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 71012147) has the molecular formula C21H15ClF3N3O2S and a molecular weight of 465.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID71012147
Molecular FormulaC21H15ClF3N3O2S
Molecular Weight465.88 g/mol
Exact Mass465.05
IUPAC NameN-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=CSC1C(=O)N(Cc1c(F)c(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClF3N3O2S/c1-10-19(31-9-26-10)21(30)28(12-4-2-3-11(22)7-12)8-14-13-5-6-15(23)17(25)18(13)27-20(29)16(14)24/h2-7,9-10,19H,8H2,1H3,(H,27,29)
InChIKeyQBMJISBDGWSCCA-UHFFFAOYSA-N
XLogP4.66
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 71012147) is N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide is CC1N=CSC1C(=O)N(Cc1c(F)c(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is QBMJISBDGWSCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2S/c1-10-19(31-9-26-10)21(30)28(12-4-2-3-11(22)7-12)8-14-13-5-6-15(23)17(25)18(13)27-20(29)16(14)24/h2-7,9-10,19H,8H2,1H3,(H,27,29).
What are the key properties of N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 465.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-methyl-N-[(3,7,8-trifluoro-2-oxo-1H-quinolin-4-yl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71012147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).