(4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone

C26H24FN3O2S2 — CID 30859853

IUPAC(4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2nc(-c3ccc(F)cc3)cs2)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H24FN3O2S2/c27-21-8-6-20(7-9-21)23-18-34-26(28-23)33-17-22-10-11-24(32-22)25(31)30-14-12-29(13-15-30)16-19-4-2-1-3-5-19/h1-11,18H,12-17H2
InChIKeyBCRLUKHFPYSISW-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.79
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone

(4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone (PubChem CID 30859853) has the molecular formula C26H24FN3O2S2 and a molecular weight of 493.63 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone
PubChem CID30859853
Molecular FormulaC26H24FN3O2S2
Molecular Weight493.63 g/mol
Exact Mass493.13
IUPAC Name(4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2nc(-c3ccc(F)cc3)cs2)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H24FN3O2S2/c27-21-8-6-20(7-9-21)23-18-34-26(28-23)33-17-22-10-11-24(32-22)25(31)30-14-12-29(13-15-30)16-19-4-2-1-3-5-19/h1-11,18H,12-17H2
InChIKeyBCRLUKHFPYSISW-UHFFFAOYSA-N
XLogP5.79
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
6-(4-benzylpiperazine-1-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one
CID 110332244
[5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 30859847
[5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 6402585
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188
1-[4-[5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 6412558
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19323472
2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 71780187
[5-(4-fluorophenyl)furan-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181680
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146207
5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide
CID 166208364
3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one
CID 175651883

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone (CID 30859853) is (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone is O=C(c1ccc(CSc2nc(-c3ccc(F)cc3)cs2)o1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone?
The InChIKey is BCRLUKHFPYSISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S2/c27-21-8-6-20(7-9-21)23-18-34-26(28-23)33-17-22-10-11-24(32-22)25(31)30-14-12-29(13-15-30)16-19-4-2-1-3-5-19/h1-11,18H,12-17H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 493.63 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 30859853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).