5-[(3-methoxyoxan-4-yl)-(2-methylpropylcarbamothioyl)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

C33H49F3N6O3S2 — CID 123290562

About 5-[(3-methoxyoxan-4-yl)-(2-methylpropylcarbamothioyl)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)-(2-methylpropylcarbamothioyl)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 123290562) has the molecular formula C33H49F3N6O3S2 and a molecular weight of 698.92 g/mol. Its IUPAC name is 5-[(3-methoxyoxan-4-yl)-(2-methylpropylcarbamothioyl)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)-(2-methylpropylcarbamothioyl)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: 123290562
• Molecular Formula: C33H49F3N6O3S2
• Molecular Weight: 698.92 g/mol
• Exact Mass: 698.33
• IUPAC Name: 5-[(3-methoxyoxan-4-yl)-(2-methylpropylcarbamothioyl)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: COC1COCCC1N(C(=S)NCC(C)C)C1CC2CN(C(=S)NCC(C)C)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C33H49F3N6O3S2/c1-20(2)13-38-30(46)41-17-24-11-25(42(31(47)39-14-21(3)4)27-7-9-45-18-28(27)44-5)12-32(24,19-41)29(43)40-8-6-26-22(16-40)10-23(15-37-26)33(34,35)36/h10,15,20-21,24-25,27-28H,6-9,11-14,16-19H2,1-5H3,(H,38,46)(H,39,47)
• InChIKey: QPZYXUKHHAZVRT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.92
LogP ≤ 5	4.23
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)-(2-methylpropylcarbamothioyl)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)-(2-methylpropylcarbamothioyl)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 123290562) is 5-[(3-methoxyoxan-4-yl)-(2-methylpropylcarbamothioyl)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)-(2-methylpropylcarbamothioyl)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)-(2-methylpropylcarbamothioyl)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 COC1COCCC1N(C(=S)NCC(C)C)C1CC2CN(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)-(2-methylpropylcarbamothioyl)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 QPZYXUKHHAZVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F3N6O3S2/c1-20(2)13-38-30(46)41-17-24-11-25(42(31(47)39-14-21(3)4)27-7-9-45-18-28(27)44-5)12-32(24,19-41)29(43)40-8-6-26-22(16-40)10-23(15-37-26)33(34,35)36/h10,15,20-21,24-25,27-28H,6-9,11-14,16-19H2,1-5H3,(H,38,46)(H,39,47).

What are the key properties of 5-[(3-methoxyoxan-4-yl)-(2-methylpropylcarbamothioyl)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)-(2-methylpropylcarbamothioyl)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 698.92 g/mol, XLogP of 4.23, 8 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)-(2-methylpropylcarbamothioyl)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 123290562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).