benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium

C29H32N3O2S+ — CID 4114903

IUPACbenzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium
SMILESCC(C)[NH+](CCCNC(=O)c1ccc(C=C2Sc3ccccc3NC2=O)cc1)Cc1ccccc1
InChIInChI=1S/C29H31N3O2S/c1-21(2)32(20-23-9-4-3-5-10-23)18-8-17-30-28(33)24-15-13-22(14-16-24)19-27-29(34)31-25-11-6-7-12-26(25)35-27/h3-7,9-16,19,21H,8,17-18,20H2,1-2H3,(H,30,33)(H,31,34)/p+1
InChIKeyKOGHRFXNGHWYOR-UHFFFAOYSA-O
MW486.66 g/mol
LogP4.39
Rot. Bonds9

About benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium

benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium (PubChem CID 4114903) has the molecular formula C29H32N3O2S+ and a molecular weight of 486.66 g/mol. Its IUPAC name is benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium.

Molecular Properties

Compound Namebenzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium
PubChem CID4114903
Molecular FormulaC29H32N3O2S+
Molecular Weight486.66 g/mol
Exact Mass486.22
IUPAC Namebenzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium
SMILESCC(C)[NH+](CCCNC(=O)c1ccc(C=C2Sc3ccccc3NC2=O)cc1)Cc1ccccc1
InChIInChI=1S/C29H31N3O2S/c1-21(2)32(20-23-9-4-3-5-10-23)18-8-17-30-28(33)24-15-13-22(14-16-24)19-27-29(34)31-25-11-6-7-12-26(25)35-27/h3-7,9-16,19,21H,8,17-18,20H2,1-2H3,(H,30,33)(H,31,34)/p+1
InChIKeyKOGHRFXNGHWYOR-UHFFFAOYSA-O
XLogP4.39
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium with MolForge

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Related Compounds

benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium
CID 4228185
N-[2-[butyl(methyl)amino]ethyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4307945
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 4073346
benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium
CID 4128035
4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46372908
N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3379541
N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4275081
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373679
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium?
The IUPAC name of benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium (CID 4114903) is benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium.
What is the SMILES notation for benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium?
The canonical SMILES for benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium is CC(C)[NH+](CCCNC(=O)c1ccc(C=C2Sc3ccccc3NC2=O)cc1)Cc1ccccc1.
What is the InChIKey of benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium?
The InChIKey is KOGHRFXNGHWYOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31N3O2S/c1-21(2)32(20-23-9-4-3-5-10-23)18-8-17-30-28(33)24-15-13-22(14-16-24)19-27-29(34)31-25-11-6-7-12-26(25)35-27/h3-7,9-16,19,21H,8,17-18,20H2,1-2H3,(H,30,33)(H,31,34)/p+1.
What are the key properties of benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium?
benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium has a molecular weight of 486.66 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium is sourced from PubChem (CID 4114903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).