3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide

C24H30N4O3S2 — CID 92666974

IUPAC3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide
SMILESCCN(CCCNC(=O)c1ccc(C)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1
InChIInChI=1S/C24H30N4O3S2/c1-3-28(19-8-5-4-6-9-19)13-7-12-25-23(29)18-11-10-17(2)20(14-18)26-24-27-21-15-33(30,31)16-22(21)32-24/h4-6,8-11,14,21-22H,3,7,12-13,15-16H2,1-2H3,(H,25,29)(H,26,27)/t21-,22+/m1/s1
InChIKeyOWOUMLXSBASUEV-YADHBBJMSA-N
MW486.66 g/mol
LogP3.32
Rot. Bonds8

About 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide

3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide (PubChem CID 92666974) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide
PubChem CID92666974
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide
SMILESCCN(CCCNC(=O)c1ccc(C)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1
InChIInChI=1S/C24H30N4O3S2/c1-3-28(19-8-5-4-6-9-19)13-7-12-25-23(29)18-11-10-17(2)20(14-18)26-24-27-21-15-33(30,31)16-22(21)32-24/h4-6,8-11,14,21-22H,3,7,12-13,15-16H2,1-2H3,(H,25,29)(H,26,27)/t21-,22+/m1/s1
InChIKeyOWOUMLXSBASUEV-YADHBBJMSA-N
XLogP3.32
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide?
The IUPAC name of 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide (CID 92666974) is 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide?
The canonical SMILES for 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide is CCN(CCCNC(=O)c1ccc(C)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1.
What is the InChIKey of 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide?
The InChIKey is OWOUMLXSBASUEV-YADHBBJMSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-3-28(19-8-5-4-6-9-19)13-7-12-25-23(29)18-11-10-17(2)20(14-18)26-24-27-21-15-33(30,31)16-22(21)32-24/h4-6,8-11,14,21-22H,3,7,12-13,15-16H2,1-2H3,(H,25,29)(H,26,27)/t21-,22+/m1/s1.
What are the key properties of 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide?
3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide has a molecular weight of 486.66 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide is sourced from PubChem (CID 92666974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).