[5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate

C21H19ClFN3O3S — CID 178173796

IUPAC[5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate
SMILESCC(=O)OCc1nnc(-c2ccc(N3CC[C@@H](Oc4cc(F)ccc4Cl)C3)cc2)s1
InChIInChI=1S/C21H19ClFN3O3S/c1-13(27)28-12-20-24-25-21(30-20)14-2-5-16(6-3-14)26-9-8-17(11-26)29-19-10-15(23)4-7-18(19)22/h2-7,10,17H,8-9,11-12H2,1H3/t17-/m1/s1
InChIKeyFJIGPQVWIMWFSY-QGZVFWFLSA-N
MW447.92 g/mol
LogP4.72
Rot. Bonds6

About [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate

[5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate (PubChem CID 178173796) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate
PubChem CID178173796
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name[5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate
SMILESCC(=O)OCc1nnc(-c2ccc(N3CC[C@@H](Oc4cc(F)ccc4Cl)C3)cc2)s1
InChIInChI=1S/C21H19ClFN3O3S/c1-13(27)28-12-20-24-25-21(30-20)14-2-5-16(6-3-14)26-9-8-17(11-26)29-19-10-15(23)4-7-18(19)22/h2-7,10,17H,8-9,11-12H2,1H3/t17-/m1/s1
InChIKeyFJIGPQVWIMWFSY-QGZVFWFLSA-N
XLogP4.72
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate?
The IUPAC name of [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate (CID 178173796) is [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate.
What is the SMILES notation for [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate?
The canonical SMILES for [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate is CC(=O)OCc1nnc(-c2ccc(N3CC[C@@H](Oc4cc(F)ccc4Cl)C3)cc2)s1.
What is the InChIKey of [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate?
The InChIKey is FJIGPQVWIMWFSY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-13(27)28-12-20-24-25-21(30-20)14-2-5-16(6-3-14)26-9-8-17(11-26)29-19-10-15(23)4-7-18(19)22/h2-7,10,17H,8-9,11-12H2,1H3/t17-/m1/s1.
What are the key properties of [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate?
[5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate has a molecular weight of 447.92 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate is sourced from PubChem (CID 178173796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).