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

C23H25N3O3S2 — CID 136980047

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C23H25N3O3S2/c1-2-3-10-19(25-22-18-9-5-7-12-21(18)31(28,29)26-22)23(27)24-14-13-16-15-30-20-11-6-4-8-17(16)20/h4-9,11-12,15,19H,2-3,10,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyOLEAPUQCETXGKS-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.86
Rot. Bonds8

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

N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (PubChem CID 136980047) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
PubChem CID136980047
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C23H25N3O3S2/c1-2-3-10-19(25-22-18-9-5-7-12-21(18)31(28,29)26-22)23(27)24-14-13-16-15-30-20-11-6-4-8-17(16)20/h4-9,11-12,15,19H,2-3,10,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyOLEAPUQCETXGKS-UHFFFAOYSA-N
XLogP3.86
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790
(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
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135894175
(2R)-N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135898097
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
CID 136692957
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135994898
N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137146556

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (CID 136980047) is N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1csc2ccccc12.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The InChIKey is OLEAPUQCETXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-2-3-10-19(25-22-18-9-5-7-12-21(18)31(28,29)26-22)23(27)24-14-13-16-15-30-20-11-6-4-8-17(16)20/h4-9,11-12,15,19H,2-3,10,13-14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide has a molecular weight of 455.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is sourced from PubChem (CID 136980047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).