N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide

C21H25F3N2OS — CID 3412390

IUPACN-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCSC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N2OS/c22-21(23,24)17-3-1-16(2-4-17)18-26(5-6-28-18)19(27)25-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15,18H,5-12H2,(H,25,27)
InChIKeyXTKBEQCNCMDIEO-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.43
Rot. Bonds2

About N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide

N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide (PubChem CID 3412390) has the molecular formula C21H25F3N2OS and a molecular weight of 410.51 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
PubChem CID3412390
Molecular FormulaC21H25F3N2OS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC NameN-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCSC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N2OS/c22-21(23,24)17-3-1-16(2-4-17)18-26(5-6-28-18)19(27)25-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15,18H,5-12H2,(H,25,27)
InChIKeyXTKBEQCNCMDIEO-UHFFFAOYSA-N
XLogP5.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(3,4-difluorophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1028933
N-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 3300468
(2S)-N-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1028921
(2S)-N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1028925
(2R)-N-(4-ethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1028914
thiophen-2-yl-[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 815293
3-chloro-2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propan-1-one
CID 5060370
furan-3-yl-[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 99985470
(2-fluorophenyl)-[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 1024047
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]ethanone
CID 3627515
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide
CID 122328975
(2R)-2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 7328540

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide (CID 3412390) is N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1CCSC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide?
The InChIKey is XTKBEQCNCMDIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2OS/c22-21(23,24)17-3-1-16(2-4-17)18-26(5-6-28-18)19(27)25-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15,18H,5-12H2,(H,25,27).
What are the key properties of N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide?
N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide is sourced from PubChem (CID 3412390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).