2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate

C26H30ClN3O3S — CID 66981787

IUPAC2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate
SMILESCCc1c(CCOC(=O)[C@H]2CCCN2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C26H30ClN3O3S/c1-4-19-17(12-14-32-26(31)22-9-6-13-28-22)7-5-8-20(19)25-30-29-24(34-25)18-10-11-23(21(27)15-18)33-16(2)3/h5,7-8,10-11,15-16,22,28H,4,6,9,12-14H2,1-3H3/t22-/m1/s1
InChIKeyFCHPQORGOYCXLK-JOCHJYFZSA-N
MW500.06 g/mol
LogP5.71
Rot. Bonds9

About 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate

2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate (PubChem CID 66981787) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate
PubChem CID66981787
Molecular FormulaC26H30ClN3O3S
Molecular Weight500.06 g/mol
Exact Mass499.17
IUPAC Name2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate
SMILESCCc1c(CCOC(=O)[C@H]2CCCN2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C26H30ClN3O3S/c1-4-19-17(12-14-32-26(31)22-9-6-13-28-22)7-5-8-20(19)25-30-29-24(34-25)18-10-11-23(21(27)15-18)33-16(2)3/h5,7-8,10-11,15-16,22,28H,4,6,9,12-14H2,1-3H3/t22-/m1/s1
InChIKeyFCHPQORGOYCXLK-JOCHJYFZSA-N
XLogP5.71
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate?
The IUPAC name of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate (CID 66981787) is 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate?
The canonical SMILES for 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate is CCc1c(CCOC(=O)[C@H]2CCCN2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.
What is the InChIKey of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate?
The InChIKey is FCHPQORGOYCXLK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c1-4-19-17(12-14-32-26(31)22-9-6-13-28-22)7-5-8-20(19)25-30-29-24(34-25)18-10-11-23(21(27)15-18)33-16(2)3/h5,7-8,10-11,15-16,22,28H,4,6,9,12-14H2,1-3H3/t22-/m1/s1.
What are the key properties of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate?
2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate has a molecular weight of 500.06 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl (2R)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 66981787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).