1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one

C16H20ClN3OS — CID 7294821

IUPAC1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)C(C)C)CC3)nc12
InChIInChI=1S/C16H20ClN3OS/c1-10(2)15(21)19-6-8-20(9-7-19)16-18-14-11(3)12(17)4-5-13(14)22-16/h4-5,10H,6-9H2,1-3H3
InChIKeyQCOBEEKKCDXRQR-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.56
Rot. Bonds2

About 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 7294821) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID7294821
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)C(C)C)CC3)nc12
InChIInChI=1S/C16H20ClN3OS/c1-10(2)15(21)19-6-8-20(9-7-19)16-18-14-11(3)12(17)4-5-13(14)22-16/h4-5,10H,6-9H2,1-3H3
InChIKeyQCOBEEKKCDXRQR-UHFFFAOYSA-N
XLogP3.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one (CID 7294821) is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one is Cc1c(Cl)ccc2sc(N3CCN(C(=O)C(C)C)CC3)nc12.
What is the InChIKey of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is QCOBEEKKCDXRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-10(2)15(21)19-6-8-20(9-7-19)16-18-14-11(3)12(17)4-5-13(14)22-16/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 337.88 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 7294821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).