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

C16H19N3O2S — CID 9117962

IUPAC2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one
SMILESO=C(C1CC1)N1CCN(Cn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C16H19N3O2S/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-16(21)13-3-1-2-4-14(13)22-19/h1-4,12H,5-11H2
InChIKeyYVBSNHLFRIVWFQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.57
Rot. Bonds3

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

2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one (PubChem CID 9117962) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one
PubChem CID9117962
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one
SMILESO=C(C1CC1)N1CCN(Cn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C16H19N3O2S/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-16(21)13-3-1-2-4-14(13)22-19/h1-4,12H,5-11H2
InChIKeyYVBSNHLFRIVWFQ-UHFFFAOYSA-N
XLogP1.57
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-Benzisothiazol-3(2H)-one, 2-(2-propenyl)-
CID 12223544
2-(2-Methylpropyl) benzisothiazolin-3-one
CID 21099553
3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide
CID 11197291
N-benzyl-3-oxo-1,2-benzothiazole-2-carboxamide
CID 11231441
3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide
CID 11381401
2-[2-(4-Benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 57066982
Tert-butyl 4-(2-(3-oxobenzo[d]isothiazol-2(3H)-yl)acetyl)piperazine-1-carboxylate
CID 67951137
2-(2-oxo-2-(piperidin-1-yl)ethyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide
CID 828749
1-[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]piperidine-4-carboxamide
CID 662407
1-Benzoyl-2-isopropyl-3-[(4-methylphenyl)sulfonyl]imidazolidine
CID 3243698
2-(2-(2-ethylpiperidin-1-yl)-2-oxoethyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide
CID 16803787
2-(6-Piperidin-1-ylhexyl)-1,2-benzothiazol-3-one
CID 155521058

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one (CID 9117962) is 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one is O=C(C1CC1)N1CCN(Cn2sc3ccccc3c2=O)CC1.
What is the InChIKey of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one?
The InChIKey is YVBSNHLFRIVWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-16(21)13-3-1-2-4-14(13)22-19/h1-4,12H,5-11H2.
What are the key properties of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one?
2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one has a molecular weight of 317.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 9117962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).