tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C24H32F3N3O5S — CID 70928403

IUPACtert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)c1nnc(-c2ccc(OCCCCO)c(C(F)(F)F)c2)s1
InChIInChI=1S/C24H32F3N3O5S/c1-21(2,3)35-20(32)30-22(4,5)34-14-23(30,6)19-29-28-18(36-19)15-9-10-17(33-12-8-7-11-31)16(13-15)24(25,26)27/h9-10,13,31H,7-8,11-12,14H2,1-6H3
InChIKeyFELHOAKEFUBJEG-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70928403) has the molecular formula C24H32F3N3O5S and a molecular weight of 531.60 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70928403
Molecular FormulaC24H32F3N3O5S
Molecular Weight531.60 g/mol
Exact Mass531.20
IUPAC Nametert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)c1nnc(-c2ccc(OCCCCO)c(C(F)(F)F)c2)s1
InChIInChI=1S/C24H32F3N3O5S/c1-21(2,3)35-20(32)30-22(4,5)34-14-23(30,6)19-29-28-18(36-19)15-9-10-17(33-12-8-7-11-31)16(13-15)24(25,26)27/h9-10,13,31H,7-8,11-12,14H2,1-6H3
InChIKeyFELHOAKEFUBJEG-UHFFFAOYSA-N
XLogP5.59
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 59384428
tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 59384398
(4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
CID 66931109
tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 58014084
tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 69189160
(2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
CID 66931334
2,2,4-trimethyl-4-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
CID 68539042
(4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid
CID 71132071
tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 72529202
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
(2S)-2-amino-2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24860850
2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol
CID 143622051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 70928403) is tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OCC1(C)c1nnc(-c2ccc(OCCCCO)c(C(F)(F)F)c2)s1.
What is the InChIKey of tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FELHOAKEFUBJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O5S/c1-21(2,3)35-20(32)30-22(4,5)34-14-23(30,6)19-29-28-18(36-19)15-9-10-17(33-12-8-7-11-31)16(13-15)24(25,26)27/h9-10,13,31H,7-8,11-12,14H2,1-6H3.
What are the key properties of tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 531.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70928403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).