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

C33H34F3N3O4S2 — CID 58014084

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C33H34F3N3O4S2/c1-30(2,3)43-29(40)39-31(4,5)42-20-32(39,6)28-38-37-27(45-28)22-15-16-26(25(17-22)33(34,35)36)44-24-14-10-13-23(18-24)41-19-21-11-8-7-9-12-21/h7-18H,19-20H2,1-6H3/t32-/m1/s1
InChIKeySHZXYQANFGRJQP-JGCGQSQUSA-N
MW657.78 g/mol
LogP9.17
Rot. Bonds7

About 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

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 (PubChem CID 58014084) has the molecular formula C33H34F3N3O4S2 and a molecular weight of 657.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58014084
Molecular FormulaC33H34F3N3O4S2
Molecular Weight657.78 g/mol
Exact Mass657.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C33H34F3N3O4S2/c1-30(2,3)43-29(40)39-31(4,5)42-20-32(39,6)28-38-37-27(45-28)22-15-16-26(25(17-22)33(34,35)36)44-24-14-10-13-23(18-24)41-19-21-11-8-7-9-12-21/h7-18H,19-20H2,1-6H3/t32-/m1/s1
InChIKeySHZXYQANFGRJQP-JGCGQSQUSA-N
XLogP9.17
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid
CID 25019023
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
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
(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid
CID 25018765
(3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid
CID 25018766
tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 70948153
(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 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-4-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59780398
(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid
CID 25018508
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
2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
CID 25016466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1.
What is the InChIKey of 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?
The InChIKey is SHZXYQANFGRJQP-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H34F3N3O4S2/c1-30(2,3)43-29(40)39-31(4,5)42-20-32(39,6)28-38-37-27(45-28)22-15-16-26(25(17-22)33(34,35)36)44-24-14-10-13-23(18-24)41-19-21-11-8-7-9-12-21/h7-18H,19-20H2,1-6H3/t32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 657.78 g/mol, XLogP of 9.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58014084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).