1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone

C20H19N3O2S — CID 2479219

IUPAC1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1
InChIInChI=1S/C20H19N3O2S/c1-14(24)15-2-5-17(6-3-15)22-8-10-23(11-9-22)20(25)16-4-7-18-19(12-16)26-13-21-18/h2-7,12-13H,8-11H2,1H3
InChIKeyPIBUDPIANGOREL-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.46
Rot. Bonds3

About 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 2479219) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID2479219
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1
InChIInChI=1S/C20H19N3O2S/c1-14(24)15-2-5-17(6-3-15)22-8-10-23(11-9-22)20(25)16-4-7-18-19(12-16)26-13-21-18/h2-7,12-13H,8-11H2,1H3
InChIKeyPIBUDPIANGOREL-UHFFFAOYSA-N
XLogP3.46
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 2479219) is 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is PIBUDPIANGOREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-14(24)15-2-5-17(6-3-15)22-8-10-23(11-9-22)20(25)16-4-7-18-19(12-16)26-13-21-18/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 365.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 2479219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).