[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone

C25H23N3O3S — CID 46592388

IUPAC[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)cc1
InChIInChI=1S/C25H23N3O3S/c1-2-17-7-9-18(10-8-17)24(29)27-13-15-28(16-14-27)25(30)21-12-11-20(31-21)23-26-19-5-3-4-6-22(19)32-23/h3-12H,2,13-16H2,1H3
InChIKeyMYWNZXXJXLQXLY-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.72
Rot. Bonds4

About [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone

[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone (PubChem CID 46592388) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone
PubChem CID46592388
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)cc1
InChIInChI=1S/C25H23N3O3S/c1-2-17-7-9-18(10-8-17)24(29)27-13-15-28(16-14-27)25(30)21-12-11-20(31-21)23-26-19-5-3-4-6-22(19)32-23/h3-12H,2,13-16H2,1H3
InChIKeyMYWNZXXJXLQXLY-UHFFFAOYSA-N
XLogP4.72
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(1,3-benzothiazol-2-yl)furan-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 4803580
1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78853222
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541500
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87042187
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride
CID 120815551
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 112789748
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone
CID 118621640
5-(1,3-benzothiazol-2-yl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]furan-2-carboxamide
CID 46476694
methyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]piperidine-1-carboxylate
CID 71886107
5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932

Frequently Asked Questions

What is the IUPAC name of [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone (CID 46592388) is [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)cc1.
What is the InChIKey of [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The InChIKey is MYWNZXXJXLQXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-2-17-7-9-18(10-8-17)24(29)27-13-15-28(16-14-27)25(30)21-12-11-20(31-21)23-26-19-5-3-4-6-22(19)32-23/h3-12H,2,13-16H2,1H3.
What are the key properties of [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone has a molecular weight of 445.54 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 46592388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).