3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid

C29H31Cl2N3O5S — CID 145348396

About 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid

3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid (PubChem CID 145348396) has the molecular formula C29H31Cl2N3O5S and a molecular weight of 604.56 g/mol. Its IUPAC name is 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid
• PubChem CID: 145348396
• Molecular Formula: C29H31Cl2N3O5S
• Molecular Weight: 604.56 g/mol
• Exact Mass: 603.14
• IUPAC Name: 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)cc(N2CCC3(CC(OCC4C(c5c(Cl)cccc5Cl)=NOC4C4CC4)C3)C2)c1NC=S
• InChI: InChI=1S/C29H31Cl2N3O5S/c1-37-23-10-17(28(35)36)9-22(26(23)32-15-40)34-8-7-29(14-34)11-18(12-29)38-13-19-25(33-39-27(19)16-5-6-16)24-20(30)3-2-4-21(24)31/h2-4,9-10,15-16,18-19,27H,5-8,11-14H2,1H3,(H,32,40)(H,35,36)
• InChIKey: RCTNJSKTAWTXHB-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 92.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid?

The IUPAC name of 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid (CID 145348396) is 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid.

What is the SMILES notation for 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid?

The canonical SMILES for 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(N2CCC3(CC(OCC4C(c5c(Cl)cccc5Cl)=NOC4C4CC4)C3)C2)c1NC=S.

What is the InChIKey of 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid?

The InChIKey is RCTNJSKTAWTXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O5S/c1-37-23-10-17(28(35)36)9-22(26(23)32-15-40)34-8-7-29(14-34)11-18(12-29)38-13-19-25(33-39-27(19)16-5-6-16)24-20(30)3-2-4-21(24)31/h2-4,9-10,15-16,18-19,27H,5-8,11-14H2,1H3,(H,32,40)(H,35,36).

What are the key properties of 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid?

3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid has a molecular weight of 604.56 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-4-(methanethioylamino)-5-methoxybenzoic acid is sourced from PubChem (CID 145348396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).