[2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C21H26FN3O2S — CID 59337932

IUPAC[2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCCC4)CC3)s2)cc1F
InChIInChI=1S/C21H26FN3O2S/c1-14-19(28-20(23-14)15-5-6-18(27-2)17(22)13-15)21(26)25-11-7-16(8-12-25)24-9-3-4-10-24/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyGHFRKBYOCAIUPJ-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.97
Rot. Bonds4

About [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 59337932) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID59337932
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCCC4)CC3)s2)cc1F
InChIInChI=1S/C21H26FN3O2S/c1-14-19(28-20(23-14)15-5-6-18(27-2)17(22)13-15)21(26)25-11-7-16(8-12-25)24-9-3-4-10-24/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyGHFRKBYOCAIUPJ-UHFFFAOYSA-N
XLogP3.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 59337932) is [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is COc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCCC4)CC3)s2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is GHFRKBYOCAIUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-14-19(28-20(23-14)15-5-6-18(27-2)17(22)13-15)21(26)25-11-7-16(8-12-25)24-9-3-4-10-24/h5-6,13,16H,3-4,7-12H2,1-2H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 403.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 59337932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).