N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C20H23N3O3S — CID 86858144

IUPACN-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCC(CNC(=O)CN1C(=O)C2CCCCC2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C20H23N3O3S/c1-12(18-22-15-8-4-5-9-16(15)27-18)10-21-17(24)11-23-19(25)13-6-2-3-7-14(13)20(23)26/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,21,24)
InChIKeyYJNLXXNIRDHLTG-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 86858144) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID86858144
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCC(CNC(=O)CN1C(=O)C2CCCCC2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C20H23N3O3S/c1-12(18-22-15-8-4-5-9-16(15)27-18)10-21-17(24)11-23-19(25)13-6-2-3-7-14(13)20(23)26/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,21,24)
InChIKeyYJNLXXNIRDHLTG-UHFFFAOYSA-N
XLogP2.69
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 49433659
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 94375623
(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019867
(1R)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019865
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 2677046
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
CID 7935615
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 49312578
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide
CID 49312086
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(2-oxo-1H-quinolin-3-yl)acetamide
CID 86860574

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 86858144) is N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is CC(CNC(=O)CN1C(=O)C2CCCCC2C1=O)c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is YJNLXXNIRDHLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12(18-22-15-8-4-5-9-16(15)27-18)10-21-17(24)11-23-19(25)13-6-2-3-7-14(13)20(23)26/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,21,24).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 385.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 86858144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).