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

C19H20N5O3S+ — CID 7399269

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H19N5O3S/c25-18(21-19-20-16-3-1-2-4-17(16)28-19)13-22-9-11-23(12-10-22)14-5-7-15(8-6-14)24(26)27/h1-8H,9-13H2,(H,20,21,25)/p+1
InChIKeyVEEHBOQNQBQPOO-UHFFFAOYSA-O
MW398.47 g/mol
LogP1.55
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 7399269) has the molecular formula C19H20N5O3S+ and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID7399269
Molecular FormulaC19H20N5O3S+
Molecular Weight398.47 g/mol
Exact Mass398.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H19N5O3S/c25-18(21-19-20-16-3-1-2-4-17(16)28-19)13-22-9-11-23(12-10-22)14-5-7-15(8-6-14)24(26)27/h1-8H,9-13H2,(H,20,21,25)/p+1
InChIKeyVEEHBOQNQBQPOO-UHFFFAOYSA-O
XLogP1.55
TPSA92.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
N-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 9350320
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8590814
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590924
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 1256176
N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590984
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7826020
N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7923578
2-(4-phenylpiperazin-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 7339731
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7349449
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 44885960

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (CID 7399269) is N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is VEEHBOQNQBQPOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N5O3S/c25-18(21-19-20-16-3-1-2-4-17(16)28-19)13-22-9-11-23(12-10-22)14-5-7-15(8-6-14)24(26)27/h1-8H,9-13H2,(H,20,21,25)/p+1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 398.47 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7399269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).