3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C24H28F3N3O3S — CID 3425044

IUPAC3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIInChI=1S/C24H28F3N3O3S/c1-3-32-18-12-16(13-19(15-18)33-4-2)22(31)29-23(34)28-20-14-17(24(25,26)27)8-9-21(20)30-10-6-5-7-11-30/h8-9,12-15H,3-7,10-11H2,1-2H3,(H2,28,29,31,34)
InChIKeyIMOJXYHADPCUEW-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.62
Rot. Bonds7

About 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide

3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 3425044) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID3425044
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIInChI=1S/C24H28F3N3O3S/c1-3-32-18-12-16(13-19(15-18)33-4-2)22(31)29-23(34)28-20-14-17(24(25,26)27)8-9-21(20)30-10-6-5-7-11-30/h8-9,12-15H,3-7,10-11H2,1-2H3,(H2,28,29,31,34)
InChIKeyIMOJXYHADPCUEW-UHFFFAOYSA-N
XLogP5.62
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide
CID 143868597
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067330
4-butan-2-yloxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3795149
2-(4-tert-butylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3632029
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 5089451
acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride
CID 158924676
N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3749215

Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 3425044) is 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide is CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1.
What is the InChIKey of 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is IMOJXYHADPCUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-3-32-18-12-16(13-19(15-18)33-4-2)22(31)29-23(34)28-20-14-17(24(25,26)27)8-9-21(20)30-10-6-5-7-11-30/h8-9,12-15H,3-7,10-11H2,1-2H3,(H2,28,29,31,34).
What are the key properties of 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 495.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3425044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).