1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one

C24H22FN3O2S — CID 4976186

IUPAC1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one
SMILESO=C(CCc1ccc(-c2ccc(F)cc2)o1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H22FN3O2S/c25-18-7-5-17(6-8-18)21-11-9-19(30-21)10-12-23(29)27-13-15-28(16-14-27)24-20-3-1-2-4-22(20)31-26-24/h1-9,11H,10,12-16H2
InChIKeySQHCJQCUAYEQET-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.98
Rot. Bonds5

About 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one

1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one (PubChem CID 4976186) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one
PubChem CID4976186
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one
SMILESO=C(CCc1ccc(-c2ccc(F)cc2)o1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H22FN3O2S/c25-18-7-5-17(6-8-18)21-11-9-19(30-21)10-12-23(29)27-13-15-28(16-14-27)24-20-3-1-2-4-22(20)31-26-24/h1-9,11H,10,12-16H2
InChIKeySQHCJQCUAYEQET-UHFFFAOYSA-N
XLogP4.98
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one?
The IUPAC name of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one (CID 4976186) is 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one?
The canonical SMILES for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one is O=C(CCc1ccc(-c2ccc(F)cc2)o1)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one?
The InChIKey is SQHCJQCUAYEQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c25-18-7-5-17(6-8-18)21-11-9-19(30-21)10-12-23(29)27-13-15-28(16-14-27)24-20-3-1-2-4-22(20)31-26-24/h1-9,11H,10,12-16H2.
What are the key properties of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one?
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one has a molecular weight of 435.52 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-fluorophenyl)furan-2-yl]propan-1-one is sourced from PubChem (CID 4976186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).