1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one

C16H19N3O2S — CID 100816307

IUPAC1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H19N3O2S/c1-11(2)15(20)18-7-9-19(10-8-18)16(21)14-17-12-5-3-4-6-13(12)22-14/h3-6,11H,7-10H2,1-2H3
InChIKeyDKLRHBGRMSJNLD-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.24
Rot. Bonds2

About 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 100816307) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID100816307
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H19N3O2S/c1-11(2)15(20)18-7-9-19(10-8-18)16(21)14-17-12-5-3-4-6-13(12)22-14/h3-6,11H,7-10H2,1-2H3
InChIKeyDKLRHBGRMSJNLD-UHFFFAOYSA-N
XLogP2.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone;hydrochloride
CID 71783267
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
1,3-benzothiazol-2-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126855118
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 100816308
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237
[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51897904
1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
1,3-benzothiazol-2-yl-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 26843285
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
1,3-benzothiazol-2-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889184
N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121464850

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one (CID 100816307) is 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is DKLRHBGRMSJNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11(2)15(20)18-7-9-19(10-8-18)16(21)14-17-12-5-3-4-6-13(12)22-14/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 317.41 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 100816307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).