2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

C16H21N5OS+2 — CID 8693606

IUPAC2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C[NH+]2CC[NH+](Cc3nc4ccccc4s3)CC2)o1
InChIInChI=1S/C16H19N5OS/c1-12-18-19-15(22-12)10-20-6-8-21(9-7-20)11-16-17-13-4-2-3-5-14(13)23-16/h2-5H,6-11H2,1H3/p+2
InChIKeyGWLZPVXXYVKGTE-UHFFFAOYSA-P
MW331.44 g/mol
LogP-0.53
Rot. Bonds4

About 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 8693606) has the molecular formula C16H21N5OS+2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID8693606
Molecular FormulaC16H21N5OS+2
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C[NH+]2CC[NH+](Cc3nc4ccccc4s3)CC2)o1
InChIInChI=1S/C16H19N5OS/c1-12-18-19-15(22-12)10-20-6-8-21(9-7-20)11-16-17-13-4-2-3-5-14(13)23-16/h2-5H,6-11H2,1H3/p+2
InChIKeyGWLZPVXXYVKGTE-UHFFFAOYSA-P
XLogP-0.53
TPSA60.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693567
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 9390489
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
CID 9390327
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8530371
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole
CID 8786425
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide
CID 8693764
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9390929
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8693654
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8797010
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 8693634

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 8693606) is 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(C[NH+]2CC[NH+](Cc3nc4ccccc4s3)CC2)o1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is GWLZPVXXYVKGTE-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H19N5OS/c1-12-18-19-15(22-12)10-20-6-8-21(9-7-20)11-16-17-13-4-2-3-5-14(13)23-16/h2-5H,6-11H2,1H3/p+2.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 331.44 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 8693606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).