methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

C31H35N3O4S — CID 130215072

About methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 130215072) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 130215072
• Molecular Formula: C31H35N3O4S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.23
• IUPAC Name: methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COC(=O)C1C2CC[C@H]1CN(c1nc(-c3cc(C)ccc3OCc3ccc(C(=O)N4CCC4)cc3C)cs1)C2
• InChI: InChI=1S/C31H35N3O4S/c1-19-5-10-27(38-17-24-9-6-21(14-20(24)2)29(35)33-11-4-12-33)25(13-19)26-18-39-31(32-26)34-15-22-7-8-23(16-34)28(22)30(36)37-3/h5-6,9-10,13-14,18,22-23,28H,4,7-8,11-12,15-17H2,1-3H3/t22-,23?,28?/m0/s1
• InChIKey: ZUHLHTNWBNAOMC-JKAQALKASA-N
• XLogP: 5.49
• TPSA: 71.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (CID 130215072) is methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)C1C2CC[C@H]1CN(c1nc(-c3cc(C)ccc3OCc3ccc(C(=O)N4CCC4)cc3C)cs1)C2.

What is the InChIKey of methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZUHLHTNWBNAOMC-JKAQALKASA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-19-5-10-27(38-17-24-9-6-21(14-20(24)2)29(35)33-11-4-12-33)25(13-19)26-18-39-31(32-26)34-15-22-7-8-23(16-34)28(22)30(36)37-3/h5-6,9-10,13-14,18,22-23,28H,4,7-8,11-12,15-17H2,1-3H3/t22-,23?,28?/m0/s1.

What are the key properties of methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?

methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 545.71 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 130215072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).