N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C20H23F3N2O3S2 — CID 55515210

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCCCN(C(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23F3N2O3S2/c1-3-4-10-25(16-9-11-30(27,28)12-16)19(26)17-13(2)24-18(29-17)14-5-7-15(8-6-14)20(21,22)23/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyNVCDKKKLYHAAOA-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.57
Rot. Bonds6

About N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 55515210) has the molecular formula C20H23F3N2O3S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID55515210
Molecular FormulaC20H23F3N2O3S2
Molecular Weight460.54 g/mol
Exact Mass460.11
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCCCN(C(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23F3N2O3S2/c1-3-4-10-25(16-9-11-30(27,28)12-16)19(26)17-13(2)24-18(29-17)14-5-7-15(8-6-14)20(21,22)23/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyNVCDKKKLYHAAOA-UHFFFAOYSA-N
XLogP4.57
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 55596779
N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 75866838
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 134026793
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 134026792
N-butyl-6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-1H-indole-2-carboxamide
CID 60582042
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 75866800
N-butyl-N-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 62046166

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 55515210) is N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is CCCCN(C(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NVCDKKKLYHAAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3S2/c1-3-4-10-25(16-9-11-30(27,28)12-16)19(26)17-13(2)24-18(29-17)14-5-7-15(8-6-14)20(21,22)23/h5-8,16H,3-4,9-12H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55515210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).