3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide

C15H19N3O2S2 — CID 56810040

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C15H19N3O2S2/c19-22(20)10-5-12(11-22)17-6-8-18(9-7-17)15-16-13-3-1-2-4-14(13)21-15/h1-4,12H,5-11H2
InChIKeyNGQWFXOJUTZRTF-UHFFFAOYSA-N
MW337.47 g/mol
LogP1.61
Rot. Bonds2

About 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide

3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 56810040) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID56810040
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C15H19N3O2S2/c19-22(20)10-5-12(11-22)17-6-8-18(9-7-17)15-16-13-3-1-2-4-14(13)21-15/h1-4,12H,5-11H2
InChIKeyNGQWFXOJUTZRTF-UHFFFAOYSA-N
XLogP1.61
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
CID 30739022
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 45354933
3-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 133383433
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde
CID 59588794
2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201753
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
3-[4-(5-propyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 133383459
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 68654949
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 56810040) is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCN(c3nc4ccccc4s3)CC2)C1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is NGQWFXOJUTZRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c19-22(20)10-5-12(11-22)17-6-8-18(9-7-17)15-16-13-3-1-2-4-14(13)21-15/h1-4,12H,5-11H2.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 337.47 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 56810040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).