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

C28H35ClFN5O4S — CID 67544288

IUPACtert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)Nc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4[C@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)ccn1
InChIInChI=1S/C28H35ClFN5O4S/c1-15(2)32-23-11-17(9-10-31-23)24-33-34-25(40-24)18-12-20(30)22(13-19(18)29)37-14-21-16(3)38-28(7,8)35(21)26(36)39-27(4,5)6/h9-13,15-16,21H,14H2,1-8H3,(H,31,32)/t16-,21-/m0/s1
InChIKeyJERVGRSGDFFUFH-KKSFZXQISA-N
MW592.14 g/mol
LogP7.02
Rot. Bonds7

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

tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67544288) has the molecular formula C28H35ClFN5O4S and a molecular weight of 592.14 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67544288
Molecular FormulaC28H35ClFN5O4S
Molecular Weight592.14 g/mol
Exact Mass591.21
IUPAC Nametert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)Nc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4[C@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)ccn1
InChIInChI=1S/C28H35ClFN5O4S/c1-15(2)32-23-11-17(9-10-31-23)24-33-34-25(40-24)18-12-20(30)22(13-19(18)29)37-14-21-16(3)38-28(7,8)35(21)26(36)39-27(4,5)6/h9-13,15-16,21H,14H2,1-8H3,(H,31,32)/t16-,21-/m0/s1
InChIKeyJERVGRSGDFFUFH-KKSFZXQISA-N
XLogP7.02
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 67544288) is tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CC(C)Nc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4[C@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)ccn1.
What is the InChIKey of tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JERVGRSGDFFUFH-KKSFZXQISA-N. The full InChI is InChI=1S/C28H35ClFN5O4S/c1-15(2)32-23-11-17(9-10-31-23)24-33-34-25(40-24)18-12-20(30)22(13-19(18)29)37-14-21-16(3)38-28(7,8)35(21)26(36)39-27(4,5)6/h9-13,15-16,21H,14H2,1-8H3,(H,31,32)/t16-,21-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 592.14 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67544288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).