5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide

C28H40F3N5O3S — CID 123753402

About 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide

5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide (PubChem CID 123753402) has the molecular formula C28H40F3N5O3S and a molecular weight of 583.72 g/mol. Its IUPAC name is 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide.

Molecular Properties

• Compound Name: 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide
• PubChem CID: 123753402
• Molecular Formula: C28H40F3N5O3S
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.28
• IUPAC Name: 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide
• SMILES: COC1COCCC1NC1CC2CN(C(=S)NCC(C)C)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C28H40F3N5O3S/c1-17(2)11-33-26(40)36-14-20-9-21(34-23-5-7-39-15-24(23)38-3)10-27(20,16-36)25(37)35-6-4-22-18(13-35)8-19(12-32-22)28(29,30)31/h8,12,17,20-21,23-24,34H,4-7,9-11,13-16H2,1-3H3,(H,33,40)
• InChIKey: OKAOLALRDXDZQG-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide?

The IUPAC name of 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide (CID 123753402) is 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide.

What is the SMILES notation for 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide?

The canonical SMILES for 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide is COC1COCCC1NC1CC2CN(C(=S)NCC(C)C)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.

What is the InChIKey of 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide?

The InChIKey is OKAOLALRDXDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5O3S/c1-17(2)11-33-26(40)36-14-20-9-21(34-23-5-7-39-15-24(23)38-3)10-27(20,16-36)25(37)35-6-4-22-18(13-35)8-19(12-32-22)28(29,30)31/h8,12,17,20-21,23-24,34H,4-7,9-11,13-16H2,1-3H3,(H,33,40).

What are the key properties of 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide?

5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide has a molecular weight of 583.72 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide is sourced from PubChem (CID 123753402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).