1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one

C15H18ClN3OS — CID 7539084

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C15H18ClN3OS/c1-10(2)14(20)18-5-7-19(8-6-18)15-17-12-4-3-11(16)9-13(12)21-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyUXNLLCRYHOHOSH-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.25
Rot. Bonds2

About 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 7539084) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID7539084
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C15H18ClN3OS/c1-10(2)14(20)18-5-7-19(8-6-18)15-17-12-4-3-11(16)9-13(12)21-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyUXNLLCRYHOHOSH-UHFFFAOYSA-N
XLogP3.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one (CID 7539084) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is UXNLLCRYHOHOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-10(2)14(20)18-5-7-19(8-6-18)15-17-12-4-3-11(16)9-13(12)21-15/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 323.85 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 7539084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).