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

C25H25N3O3S2 — CID 126343579

IUPAC2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)NCCc1ccccc1
InChIInChI=1S/C25H25N3O3S2/c29-22(26-13-12-16-6-2-1-3-7-16)15-32-25-27-20-11-10-17(14-21(20)33-25)28-23(30)18-8-4-5-9-19(18)24(28)31/h1-3,6-7,10-11,14,18-19H,4-5,8-9,12-13,15H2,(H,26,29)/t18-,19-/m0/s1
InChIKeyUDNICMDWSJEBGV-OALUTQOASA-N
MW479.63 g/mol
LogP4.43
Rot. Bonds7

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

2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 126343579) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID126343579
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)NCCc1ccccc1
InChIInChI=1S/C25H25N3O3S2/c29-22(26-13-12-16-6-2-1-3-7-16)15-32-25-27-20-11-10-17(14-21(20)33-25)28-23(30)18-8-4-5-9-19(18)24(28)31/h1-3,6-7,10-11,14,18-19H,4-5,8-9,12-13,15H2,(H,26,29)/t18-,19-/m0/s1
InChIKeyUDNICMDWSJEBGV-OALUTQOASA-N
XLogP4.43
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

(3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 126339522
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 124553144
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126343342
2-[[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17389111
N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 23767207
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956958
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673
N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide
CID 3617443
2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126344051
N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
CID 124530142

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 126343579) is 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)NCCc1ccccc1.
What is the InChIKey of 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is UDNICMDWSJEBGV-OALUTQOASA-N. The full InChI is InChI=1S/C25H25N3O3S2/c29-22(26-13-12-16-6-2-1-3-7-16)15-32-25-27-20-11-10-17(14-21(20)33-25)28-23(30)18-8-4-5-9-19(18)24(28)31/h1-3,6-7,10-11,14,18-19H,4-5,8-9,12-13,15H2,(H,26,29)/t18-,19-/m0/s1.
What are the key properties of 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 479.63 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 126343579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).