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

C24H22FN3O2S — CID 23146312

IUPAC[2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCNCC2Cc2cc3ccccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H22FN3O2S/c1-15-27-22(23(31-15)16-6-8-18(25)9-7-16)24(29)28-11-10-26-14-19(28)13-20-12-17-4-2-3-5-21(17)30-20/h2-9,12,19,26H,10-11,13-14H2,1H3
InChIKeyHZCOLOFIGISNPZ-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.66
Rot. Bonds4

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

[2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 23146312) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is [2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID23146312
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name[2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCNCC2Cc2cc3ccccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H22FN3O2S/c1-15-27-22(23(31-15)16-6-8-18(25)9-7-16)24(29)28-11-10-26-14-19(28)13-20-12-17-4-2-3-5-21(17)30-20/h2-9,12,19,26H,10-11,13-14H2,1H3
InChIKeyHZCOLOFIGISNPZ-UHFFFAOYSA-N
XLogP4.66
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 23146312) is [2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCNCC2Cc2cc3ccccc3o2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is HZCOLOFIGISNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-15-27-22(23(31-15)16-6-8-18(25)9-7-16)24(29)28-11-10-26-14-19(28)13-20-12-17-4-2-3-5-21(17)30-20/h2-9,12,19,26H,10-11,13-14H2,1H3.
What are the key properties of [2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 435.52 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 23146312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).