1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C16H21N3OS — CID 7136377

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)14(20)18-8-10-19(11-9-18)15-17-12-6-4-5-7-13(12)21-15/h4-7H,8-11H2,1-3H3
InChIKeyPVXHSBORLIPCQK-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.99
Rot. Bonds1

About 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 7136377) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID7136377
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)14(20)18-8-10-19(11-9-18)15-17-12-6-4-5-7-13(12)21-15/h4-7H,8-11H2,1-3H3
InChIKeyPVXHSBORLIPCQK-UHFFFAOYSA-N
XLogP2.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171336024
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
4-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 11610179
3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one
CID 46979077
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide
CID 155161735

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 7136377) is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PVXHSBORLIPCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2,3)14(20)18-8-10-19(11-9-18)15-17-12-6-4-5-7-13(12)21-15/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 303.43 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 7136377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).