1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone

C23H23FN2O3S2 — CID 112810678

IUPAC1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CSc2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIInChI=1S/C23H23FN2O3S2/c1-28-20-10-7-16(12-21(20)29-2)19-4-3-11-26(19)22(27)14-31-23-25-18(13-30-23)15-5-8-17(24)9-6-15/h5-10,12-13,19H,3-4,11,14H2,1-2H3
InChIKeyIEOOIAKLNCWPMC-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.42
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone (PubChem CID 112810678) has the molecular formula C23H23FN2O3S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
PubChem CID112810678
Molecular FormulaC23H23FN2O3S2
Molecular Weight458.58 g/mol
Exact Mass458.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CSc2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIInChI=1S/C23H23FN2O3S2/c1-28-20-10-7-16(12-21(20)29-2)19-4-3-11-26(19)22(27)14-31-23-25-18(13-30-23)15-5-8-17(24)9-6-15/h5-10,12-13,19H,3-4,11,14H2,1-2H3
InChIKeyIEOOIAKLNCWPMC-UHFFFAOYSA-N
XLogP5.42
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone (CID 112810678) is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone is COc1ccc(C2CCCN2C(=O)CSc2nc(-c3ccc(F)cc3)cs2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone?
The InChIKey is IEOOIAKLNCWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S2/c1-28-20-10-7-16(12-21(20)29-2)19-4-3-11-26(19)22(27)14-31-23-25-18(13-30-23)15-5-8-17(24)9-6-15/h5-10,12-13,19H,3-4,11,14H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone?
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone has a molecular weight of 458.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 112810678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).