2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide

C19H31N3O4S — CID 166506435

IUPAC2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCC(=O)NCCN1C(=O)C2CCC(C(C)(C)C)CC2C1=O
InChIInChI=1S/C19H31N3O4S/c1-19(2,3)12-5-6-13-14(9-12)18(26)22(17(13)25)8-7-21-16(24)11-27-10-15(23)20-4/h12-14H,5-11H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyRXQYQUCFFUPKFL-UHFFFAOYSA-N
MW397.54 g/mol
LogP1.03
Rot. Bonds7

About 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide

2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide (PubChem CID 166506435) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
PubChem CID166506435
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCC(=O)NCCN1C(=O)C2CCC(C(C)(C)C)CC2C1=O
InChIInChI=1S/C19H31N3O4S/c1-19(2,3)12-5-6-13-14(9-12)18(26)22(17(13)25)8-7-21-16(24)11-27-10-15(23)20-4/h12-14H,5-11H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyRXQYQUCFFUPKFL-UHFFFAOYSA-N
XLogP1.03
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide (CID 166506435) is 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide is CNC(=O)CSCC(=O)NCCN1C(=O)C2CCC(C(C)(C)C)CC2C1=O.
What is the InChIKey of 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
The InChIKey is RXQYQUCFFUPKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-19(2,3)12-5-6-13-14(9-12)18(26)22(17(13)25)8-7-21-16(24)11-27-10-15(23)20-4/h12-14H,5-11H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide has a molecular weight of 397.54 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 166506435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).