6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide

C15H17N3O3S2 — CID 70575583

IUPAC6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide
SMILESO=S1(=O)COc2cc(CN3CCN(c4nccs4)CC3)ccc21
InChIInChI=1S/C15H17N3O3S2/c19-23(20)11-21-13-9-12(1-2-14(13)23)10-17-4-6-18(7-5-17)15-16-3-8-22-15/h1-3,8-9H,4-7,10-11H2
InChIKeyKMLCDNMIDPPUKR-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.59
Rot. Bonds3

About 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide

6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide (PubChem CID 70575583) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide.

Molecular Properties

Compound Name6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide
PubChem CID70575583
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide
SMILESO=S1(=O)COc2cc(CN3CCN(c4nccs4)CC3)ccc21
InChIInChI=1S/C15H17N3O3S2/c19-23(20)11-21-13-9-12(1-2-14(13)23)10-17-4-6-18(7-5-17)15-16-3-8-22-15/h1-3,8-9H,4-7,10-11H2
InChIKeyKMLCDNMIDPPUKR-UHFFFAOYSA-N
XLogP1.59
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide with MolForge

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Related Compounds

[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]hydrazine
CID 62471387
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1,3-thiazole
CID 78805879
N-methyl-1-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methanamine
CID 62425656
actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide
CID 158755114
2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
CID 113249412
[5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-2-yl]methanamine
CID 62423654
1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrazol-3-amine
CID 63318325
2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-3-carboxylic acid
CID 43477707
2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-pyrrolo[1,2-a]quinazolin-5-one
CID 71231674
[6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]methanamine
CID 106905543
[3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]hydrazine
CID 62471212
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide?
The IUPAC name of 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide (CID 70575583) is 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide.
What is the SMILES notation for 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide?
The canonical SMILES for 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide is O=S1(=O)COc2cc(CN3CCN(c4nccs4)CC3)ccc21.
What is the InChIKey of 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide?
The InChIKey is KMLCDNMIDPPUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c19-23(20)11-21-13-9-12(1-2-14(13)23)10-17-4-6-18(7-5-17)15-16-3-8-22-15/h1-3,8-9H,4-7,10-11H2.
What are the key properties of 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide?
6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide has a molecular weight of 351.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide is sourced from PubChem (CID 70575583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).