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

C22H18FN3O2S — CID 4974521

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H18FN3O2S/c23-16-7-5-15(6-8-16)18-9-10-19(28-18)22(27)26-13-11-25(12-14-26)21-17-3-1-2-4-20(17)29-24-21/h1-10H,11-14H2
InChIKeyCZNJJWVOYQOWQV-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.66
Rot. Bonds3

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

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone (PubChem CID 4974521) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
PubChem CID4974521
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H18FN3O2S/c23-16-7-5-15(6-8-16)18-9-10-19(28-18)22(27)26-13-11-25(12-14-26)21-17-3-1-2-4-20(17)29-24-21/h1-10H,11-14H2
InChIKeyCZNJJWVOYQOWQV-UHFFFAOYSA-N
XLogP4.66
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone (CID 4974521) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone?
The InChIKey is CZNJJWVOYQOWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-16-7-5-15(6-8-16)18-9-10-19(28-18)22(27)26-13-11-25(12-14-26)21-17-3-1-2-4-20(17)29-24-21/h1-10H,11-14H2.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone has a molecular weight of 407.47 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 4974521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).