6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide

C25H32N4O4S — CID 135993446

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C25H32N4O4S/c1-17-14-18(2)24(19(3)15-17)27-22(30)16-29(4)23(31)12-6-5-9-13-26-25-20-10-7-8-11-21(20)34(32,33)28-25/h7-8,10-11,14-15H,5-6,9,12-13,16H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyIGRHKDXUQUSWCW-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.31
Rot. Bonds9

About 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide (PubChem CID 135993446) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide
PubChem CID135993446
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C25H32N4O4S/c1-17-14-18(2)24(19(3)15-17)27-22(30)16-29(4)23(31)12-6-5-9-13-26-25-20-10-7-8-11-21(20)34(32,33)28-25/h7-8,10-11,14-15H,5-6,9,12-13,16H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyIGRHKDXUQUSWCW-UHFFFAOYSA-N
XLogP3.31
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.31
H-Bond Donors ≤ 52
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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 135995507
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide
CID 135993438
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid
CID 137072724
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
CID 136935244
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 135711356
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide
CID 136967091
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N',N'-dipropylpentanediamide
CID 56540496

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide (CID 135993446) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)c(C)c1.
What is the InChIKey of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide?
The InChIKey is IGRHKDXUQUSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-17-14-18(2)24(19(3)15-17)27-22(30)16-29(4)23(31)12-6-5-9-13-26-25-20-10-7-8-11-21(20)34(32,33)28-25/h7-8,10-11,14-15H,5-6,9,12-13,16H2,1-4H3,(H,26,28)(H,27,30).
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide has a molecular weight of 484.62 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide is sourced from PubChem (CID 135993446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).