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-carboxylic acid

C24H27ClFN5O4S — CID 90970141

IUPAC4-[[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-carboxylic acid
SMILESCC(C)N(C)c1cc(-c2nnc(-c3cc(F)c(OCC4COC(C)(C)N4C(=O)O)cc3Cl)s2)ccn1
InChIInChI=1S/C24H27ClFN5O4S/c1-13(2)30(5)20-8-14(6-7-27-20)21-28-29-22(36-21)16-9-18(26)19(10-17(16)25)34-11-15-12-35-24(3,4)31(15)23(32)33/h6-10,13,15H,11-12H2,1-5H3,(H,32,33)
InChIKeyZRARSKGRMSHOQL-UHFFFAOYSA-N
MW536.03 g/mol
LogP5.40
Rot. Bonds7

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 90970141) has the molecular formula C24H27ClFN5O4S and a molecular weight of 536.03 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name4-[[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-carboxylic acid
PubChem CID90970141
Molecular FormulaC24H27ClFN5O4S
Molecular Weight536.03 g/mol
Exact Mass535.15
IUPAC Name4-[[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-carboxylic acid
SMILESCC(C)N(C)c1cc(-c2nnc(-c3cc(F)c(OCC4COC(C)(C)N4C(=O)O)cc3Cl)s2)ccn1
InChIInChI=1S/C24H27ClFN5O4S/c1-13(2)30(5)20-8-14(6-7-27-20)21-28-29-22(36-21)16-9-18(26)19(10-17(16)25)34-11-15-12-35-24(3,4)31(15)23(32)33/h6-10,13,15H,11-12H2,1-5H3,(H,32,33)
InChIKeyZRARSKGRMSHOQL-UHFFFAOYSA-N
XLogP5.40
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 90970141) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CC(C)N(C)c1cc(-c2nnc(-c3cc(F)c(OCC4COC(C)(C)N4C(=O)O)cc3Cl)s2)ccn1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is ZRARSKGRMSHOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O4S/c1-13(2)30(5)20-8-14(6-7-27-20)21-28-29-22(36-21)16-9-18(26)19(10-17(16)25)34-11-15-12-35-24(3,4)31(15)23(32)33/h6-10,13,15H,11-12H2,1-5H3,(H,32,33).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 536.03 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 90970141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).