tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H35ClFN5O4S — CID 67545633

IUPACtert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)N(C)c1cc(-c2nnc(-c3cc(F)c(OC[C@H]4COC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)ccn1
InChIInChI=1S/C28H35ClFN5O4S/c1-16(2)34(8)23-11-17(9-10-31-23)24-32-33-25(40-24)19-12-21(30)22(13-20(19)29)37-14-18-15-38-28(6,7)35(18)26(36)39-27(3,4)5/h9-13,16,18H,14-15H2,1-8H3/t18-/m0/s1
InChIKeyXJDIQZFDVBFKHF-SFHVURJKSA-N
MW592.14 g/mol
LogP6.66
Rot. Bonds7

About tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67545633) has the molecular formula C28H35ClFN5O4S and a molecular weight of 592.14 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67545633
Molecular FormulaC28H35ClFN5O4S
Molecular Weight592.14 g/mol
Exact Mass591.21
IUPAC Nametert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)N(C)c1cc(-c2nnc(-c3cc(F)c(OC[C@H]4COC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)ccn1
InChIInChI=1S/C28H35ClFN5O4S/c1-16(2)34(8)23-11-17(9-10-31-23)24-32-33-25(40-24)19-12-21(30)22(13-20(19)29)37-14-18-15-38-28(6,7)35(18)26(36)39-27(3,4)5/h9-13,16,18H,14-15H2,1-8H3/t18-/m0/s1
InChIKeyXJDIQZFDVBFKHF-SFHVURJKSA-N
XLogP6.66
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-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 (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67545633) is tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)N(C)c1cc(-c2nnc(-c3cc(F)c(OC[C@H]4COC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)ccn1.
What is the InChIKey of tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XJDIQZFDVBFKHF-SFHVURJKSA-N. The full InChI is InChI=1S/C28H35ClFN5O4S/c1-16(2)34(8)23-11-17(9-10-31-23)24-32-33-25(40-24)19-12-21(30)22(13-20(19)29)37-14-18-15-38-28(6,7)35(18)26(36)39-27(3,4)5/h9-13,16,18H,14-15H2,1-8H3/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 592.14 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67545633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).