[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

C16H19N3O3S2 — CID 118765457

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C16H19N3O3S2/c20-16(12-5-10-24(21,22)11-12)19-8-6-18(7-9-19)15-13-3-1-2-4-14(13)23-17-15/h1-4,12H,5-11H2
InChIKeyZIXDVYSXJMGEPR-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.38
Rot. Bonds2

About [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 118765457) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID118765457
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C16H19N3O3S2/c20-16(12-5-10-24(21,22)11-12)19-8-6-18(7-9-19)15-13-3-1-2-4-14(13)23-17-15/h1-4,12H,5-11H2
InChIKeyZIXDVYSXJMGEPR-UHFFFAOYSA-N
XLogP1.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97117244
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56809257
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(2R)-morpholin-2-yl]methanone
CID 95891534
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-morpholin-2-ylmethanone
CID 56908154
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
CID 121168273
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 16764503
[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone
CID 121168569
[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 94474525
(1,1-dioxothiolan-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 56809428

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 118765457) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is ZIXDVYSXJMGEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c20-16(12-5-10-24(21,22)11-12)19-8-6-18(7-9-19)15-13-3-1-2-4-14(13)23-17-15/h1-4,12H,5-11H2.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 365.48 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 118765457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).