[2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C24H21FN2O2S — CID 23146309

IUPAC[2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2Cc2cc3ccccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H21FN2O2S/c1-15-26-22(23(30-15)16-8-10-18(25)11-9-16)24(28)27-12-4-6-19(27)14-20-13-17-5-2-3-7-21(17)29-20/h2-3,5,7-11,13,19H,4,6,12,14H2,1H3
InChIKeyHUJSZPZYSPWKKI-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.85
Rot. Bonds4

About [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 23146309) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID23146309
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name[2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2Cc2cc3ccccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H21FN2O2S/c1-15-26-22(23(30-15)16-8-10-18(25)11-9-16)24(28)27-12-4-6-19(27)14-20-13-17-5-2-3-7-21(17)29-20/h2-3,5,7-11,13,19H,4,6,12,14H2,1H3
InChIKeyHUJSZPZYSPWKKI-UHFFFAOYSA-N
XLogP5.85
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 23146309) is [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCC2Cc2cc3ccccc3o2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is HUJSZPZYSPWKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-15-26-22(23(30-15)16-8-10-18(25)11-9-16)24(28)27-12-4-6-19(27)14-20-13-17-5-2-3-7-21(17)29-20/h2-3,5,7-11,13,19H,4,6,12,14H2,1H3.
What are the key properties of [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 420.51 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-ylmethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 23146309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).