N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide

C29H30FN4O2S+ — CID 4275081

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
SMILESO=C1Nc2ccccc2SC1=Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C29H29FN4O2S/c30-23-6-1-3-8-25(23)34-18-16-33(17-19-34)15-5-14-31-28(35)22-12-10-21(11-13-22)20-27-29(36)32-24-7-2-4-9-26(24)37-27/h1-4,6-13,20H,5,14-19H2,(H,31,35)(H,32,36)/p+1
InChIKeyMDGIGCYXAMFNTI-UHFFFAOYSA-O
MW517.65 g/mol
LogP3.44
Rot. Bonds7

About N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide

N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide (PubChem CID 4275081) has the molecular formula C29H30FN4O2S+ and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
PubChem CID4275081
Molecular FormulaC29H30FN4O2S+
Molecular Weight517.65 g/mol
Exact Mass517.21
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
SMILESO=C1Nc2ccccc2SC1=Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C29H29FN4O2S/c30-23-6-1-3-8-25(23)34-18-16-33(17-19-34)15-5-14-31-28(35)22-12-10-21(11-13-22)20-27-29(36)32-24-7-2-4-9-26(24)37-27/h1-4,6-13,20H,5,14-19H2,(H,31,35)(H,32,36)/p+1
InChIKeyMDGIGCYXAMFNTI-UHFFFAOYSA-O
XLogP3.44
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3379541
2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4275079
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 4215241
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
N-[2-[butyl(methyl)amino]ethyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4307945
4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 4073346
benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium
CID 4228185
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide
CID 5048283
benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium
CID 4114903
2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045166

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide (CID 4275081) is N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide is O=C1Nc2ccccc2SC1=Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
The InChIKey is MDGIGCYXAMFNTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29FN4O2S/c30-23-6-1-3-8-25(23)34-18-16-33(17-19-34)15-5-14-31-28(35)22-12-10-21(11-13-22)20-27-29(36)32-24-7-2-4-9-26(24)37-27/h1-4,6-13,20H,5,14-19H2,(H,31,35)(H,32,36)/p+1.
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide has a molecular weight of 517.65 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 4275081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).