6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one

C18H23N3O5S — CID 125119743

IUPAC6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C[C@@H]2CCCO2)C3=O)CCN1
InChIInChI=1S/C18H23N3O5S/c1-12-10-20(7-6-19-12)17(22)13-4-5-15-16(9-13)27(24,25)21(18(15)23)11-14-3-2-8-26-14/h4-5,9,12,14,19H,2-3,6-8,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyHZBVIXCCRFEAEF-OCCSQVGLSA-N
MW393.47 g/mol
LogP0.44
Rot. Bonds3

About 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one

6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one (PubChem CID 125119743) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one
PubChem CID125119743
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C[C@@H]2CCCO2)C3=O)CCN1
InChIInChI=1S/C18H23N3O5S/c1-12-10-20(7-6-19-12)17(22)13-4-5-15-16(9-13)27(24,25)21(18(15)23)11-14-3-2-8-26-14/h4-5,9,12,14,19H,2-3,6-8,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyHZBVIXCCRFEAEF-OCCSQVGLSA-N
XLogP0.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one with MolForge

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Related Compounds

N-methyl-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119550211
N-(1-amino-2-methylpropan-2-yl)-1,1,3-trioxo-2-(oxolan-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
CID 119521590
5-(3-aminopiperidine-1-carbonyl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 119378309
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
6-(3-aminopiperidine-1-carbonyl)-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 119379883
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone
CID 119579450
2-ethyl-6-(2-ethylpiperidine-1-carbonyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 87023575
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
[(3S)-3-methylpiperazin-1-yl]-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124591399
5-(3-methylpiperazine-1-carbonyl)pyran-2-one
CID 65447478
1,3-dihydro-2-benzofuran-5-yl-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579585
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one (CID 125119743) is 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one is C[C@@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C[C@@H]2CCCO2)C3=O)CCN1.
What is the InChIKey of 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one?
The InChIKey is HZBVIXCCRFEAEF-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12-10-20(7-6-19-12)17(22)13-4-5-15-16(9-13)27(24,25)21(18(15)23)11-14-3-2-8-26-14/h4-5,9,12,14,19H,2-3,6-8,10-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one?
6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one has a molecular weight of 393.47 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-methylpiperazine-1-carbonyl]-1,1-dioxo-2-[[(2S)-oxolan-2-yl]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 125119743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).