3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide

C22H26N4O4S — CID 135900292

IUPAC3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C22H26N4O4S/c1-23-22(28)17-9-7-8-16(14-17)15-25-20(27)12-3-2-6-13-24-21-18-10-4-5-11-19(18)31(29,30)26-21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyOFCROFPPCUWAFZ-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.96
Rot. Bonds9

About 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide

3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide (PubChem CID 135900292) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide
PubChem CID135900292
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C22H26N4O4S/c1-23-22(28)17-9-7-8-16(14-17)15-25-20(27)12-3-2-6-13-24-21-18-10-4-5-11-19(18)31(29,30)26-21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyOFCROFPPCUWAFZ-UHFFFAOYSA-N
XLogP1.96
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide
CID 135623909
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137150976
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
CID 135909020
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135995508
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
N-methyl-3-[[4-(methylamino)butanoylamino]methyl]benzamide
CID 119719954
N-[3-(aminomethyl)pentan-3-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137095616

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide (CID 135900292) is 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CNC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide?
The InChIKey is OFCROFPPCUWAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-23-22(28)17-9-7-8-16(14-17)15-25-20(27)12-3-2-6-13-24-21-18-10-4-5-11-19(18)31(29,30)26-21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide?
3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide has a molecular weight of 442.54 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 135900292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).