2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide

C19H18N6O5S — CID 11840150

IUPAC2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N6O5S/c26-18(20-13-2-1-3-14(10-13)24(27)28)12-22-6-8-23(9-7-22)19-21-16-5-4-15(25(29)30)11-17(16)31-19/h1-5,10-11H,6-9,12H2,(H,20,26)
InChIKeyMNPFVXOXOSYINB-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.87
Rot. Bonds6

About 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide

2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 11840150) has the molecular formula C19H18N6O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
PubChem CID11840150
Molecular FormulaC19H18N6O5S
Molecular Weight442.46 g/mol
Exact Mass442.11
IUPAC Name2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N6O5S/c26-18(20-13-2-1-3-14(10-13)24(27)28)12-22-6-8-23(9-7-22)19-21-16-5-4-15(25(29)30)11-17(16)31-19/h1-5,10-11H,6-9,12H2,(H,20,26)
InChIKeyMNPFVXOXOSYINB-UHFFFAOYSA-N
XLogP2.87
TPSA134.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989
1-(4-fluorophenyl)-2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 1345881
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17066546
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896553
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 10406576
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041850
2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 44896554
2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 17349379
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3,5-difluorophenyl)acetamide
CID 138993730

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide (CID 11840150) is 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide is O=C(CN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is MNPFVXOXOSYINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O5S/c26-18(20-13-2-1-3-14(10-13)24(27)28)12-22-6-8-23(9-7-22)19-21-16-5-4-15(25(29)30)11-17(16)31-19/h1-5,10-11H,6-9,12H2,(H,20,26).
What are the key properties of 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide?
2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 442.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 11840150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).