tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C29H34Cl2FN3O5S — CID 67546072

IUPACtert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H]4C(C)OC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)cc1Cl
InChIInChI=1S/C29H34Cl2FN3O5S/c1-15(2)38-23-10-9-17(11-20(23)31)25-33-34-26(41-25)18-12-21(32)24(13-19(18)30)37-14-22-16(3)39-29(7,8)35(22)27(36)40-28(4,5)6/h9-13,15-16,22H,14H2,1-8H3/t16?,22-/m1/s1
InChIKeyKMXKYJJTFBOKPB-VXNXSFHZSA-N
MW626.58 g/mol
LogP8.24
Rot. Bonds7

About tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67546072) has the molecular formula C29H34Cl2FN3O5S and a molecular weight of 626.58 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67546072
Molecular FormulaC29H34Cl2FN3O5S
Molecular Weight626.58 g/mol
Exact Mass625.16
IUPAC Nametert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H]4C(C)OC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)cc1Cl
InChIInChI=1S/C29H34Cl2FN3O5S/c1-15(2)38-23-10-9-17(11-20(23)31)25-33-34-26(41-25)18-12-21(32)24(13-19(18)30)37-14-22-16(3)39-29(7,8)35(22)27(36)40-28(4,5)6/h9-13,15-16,22H,14H2,1-8H3/t16?,22-/m1/s1
InChIKeyKMXKYJJTFBOKPB-VXNXSFHZSA-N
XLogP8.24
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 67546072) is tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H]4C(C)OC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)cc1Cl.
What is the InChIKey of tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KMXKYJJTFBOKPB-VXNXSFHZSA-N. The full InChI is InChI=1S/C29H34Cl2FN3O5S/c1-15(2)38-23-10-9-17(11-20(23)31)25-33-34-26(41-25)18-12-21(32)24(13-19(18)30)37-14-22-16(3)39-29(7,8)35(22)27(36)40-28(4,5)6/h9-13,15-16,22H,14H2,1-8H3/t16?,22-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 626.58 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67546072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).