1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C19H19N3O2S — CID 127047668

IUPAC1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H19N3O2S/c1-24-15-8-6-14(7-9-15)21-10-12-22(13-11-21)19(23)18-20-16-4-2-3-5-17(16)25-18/h2-9H,10-13H2,1H3
InChIKeyFYOYOLSATJQVHB-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.27
Rot. Bonds3

About 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 127047668) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID127047668
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H19N3O2S/c1-24-15-8-6-14(7-9-15)21-10-12-22(13-11-21)19(23)18-20-16-4-2-3-5-17(16)25-18/h2-9H,10-13H2,1H3
InChIKeyFYOYOLSATJQVHB-UHFFFAOYSA-N
XLogP3.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 127047668) is 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is FYOYOLSATJQVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-24-15-8-6-14(7-9-15)21-10-12-22(13-11-21)19(23)18-20-16-4-2-3-5-17(16)25-18/h2-9H,10-13H2,1H3.
What are the key properties of 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 353.45 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 127047668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).