2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole

C17H18N5O2S+ — CID 8933129

IUPAC2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C17H17N5O2S/c23-22(24)16-6-5-13(11-18-16)21-9-7-20(8-10-21)12-17-19-14-3-1-2-4-15(14)25-17/h1-6,11H,7-10,12H2/p+1
InChIKeyOZABYZOSCZHHBI-UHFFFAOYSA-O
MW356.43 g/mol
LogP1.50
Rot. Bonds4

About 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole

2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole (PubChem CID 8933129) has the molecular formula C17H18N5O2S+ and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
PubChem CID8933129
Molecular FormulaC17H18N5O2S+
Molecular Weight356.43 g/mol
Exact Mass356.12
IUPAC Name2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C17H17N5O2S/c23-22(24)16-6-5-13(11-18-16)21-9-7-20(8-10-21)12-17-19-14-3-1-2-4-15(14)25-17/h1-6,11H,7-10,12H2/p+1
InChIKeyOZABYZOSCZHHBI-UHFFFAOYSA-O
XLogP1.50
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8530371
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8797010
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7399269
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225940
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225894
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
CID 9237891
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 9237873
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8711850

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole (CID 8933129) is 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cn1.
What is the InChIKey of 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is OZABYZOSCZHHBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N5O2S/c23-22(24)16-6-5-13(11-18-16)21-9-7-20(8-10-21)12-17-19-14-3-1-2-4-15(14)25-17/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 356.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 8933129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).