N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

C25H33N3O5S — CID 135894175

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C25H33N3O5S/c1-4-7-11-20(27-24-19-10-8-9-12-23(19)34(30,31)28-24)25(29)26-16-15-18-13-14-21(32-5-2)22(17-18)33-6-3/h8-10,12-14,17,20H,4-7,11,15-16H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyPRXMZKZGVMCARW-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.44
Rot. Bonds12

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (PubChem CID 135894175) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
PubChem CID135894175
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C25H33N3O5S/c1-4-7-11-20(27-24-19-10-8-9-12-23(19)34(30,31)28-24)25(29)26-16-15-18-13-14-21(32-5-2)22(17-18)33-6-3/h8-10,12-14,17,20H,4-7,11,15-16H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyPRXMZKZGVMCARW-UHFFFAOYSA-N
XLogP3.44
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135973912
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
CID 136692957
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide
CID 135951574
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135767246
N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137146556
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
CID 137140916
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (CID 135894175) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The InChIKey is PRXMZKZGVMCARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-4-7-11-20(27-24-19-10-8-9-12-23(19)34(30,31)28-24)25(29)26-16-15-18-13-14-21(32-5-2)22(17-18)33-6-3/h8-10,12-14,17,20H,4-7,11,15-16H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide has a molecular weight of 487.62 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is sourced from PubChem (CID 135894175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).