5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C26H32ClFN6O4S — CID 91285043

IUPAC5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)Nc1ncc(-c2nnc(-c3cc(F)c(OCC4C(C(C)(C)C)OC(C)(C)N4C(=O)O)cc3Cl)s2)cn1
InChIInChI=1S/C26H32ClFN6O4S/c1-13(2)31-23-29-10-14(11-30-23)21-32-33-22(39-21)15-8-17(28)19(9-16(15)27)37-12-18-20(25(3,4)5)38-26(6,7)34(18)24(35)36/h8-11,13,18,20H,12H2,1-7H3,(H,35,36)(H,29,30,31)
InChIKeyYNFKJRXMLHRMHF-UHFFFAOYSA-N
MW579.10 g/mol
LogP6.18
Rot. Bonds7

About 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 91285043) has the molecular formula C26H32ClFN6O4S and a molecular weight of 579.10 g/mol. Its IUPAC name is 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID91285043
Molecular FormulaC26H32ClFN6O4S
Molecular Weight579.10 g/mol
Exact Mass578.19
IUPAC Name5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)Nc1ncc(-c2nnc(-c3cc(F)c(OCC4C(C(C)(C)C)OC(C)(C)N4C(=O)O)cc3Cl)s2)cn1
InChIInChI=1S/C26H32ClFN6O4S/c1-13(2)31-23-29-10-14(11-30-23)21-32-33-22(39-21)15-8-17(28)19(9-16(15)27)37-12-18-20(25(3,4)5)38-26(6,7)34(18)24(35)36/h8-11,13,18,20H,12H2,1-7H3,(H,35,36)(H,29,30,31)
InChIKeyYNFKJRXMLHRMHF-UHFFFAOYSA-N
XLogP6.18
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 91285043) is 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC(C)Nc1ncc(-c2nnc(-c3cc(F)c(OCC4C(C(C)(C)C)OC(C)(C)N4C(=O)O)cc3Cl)s2)cn1.
What is the InChIKey of 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is YNFKJRXMLHRMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O4S/c1-13(2)31-23-29-10-14(11-30-23)21-32-33-22(39-21)15-8-17(28)19(9-16(15)27)37-12-18-20(25(3,4)5)38-26(6,7)34(18)24(35)36/h8-11,13,18,20H,12H2,1-7H3,(H,35,36)(H,29,30,31).
What are the key properties of 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 579.10 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[[5-chloro-2-fluoro-4-[5-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 91285043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).