[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate

C34H37N3O7S — CID 135322173

About [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate (PubChem CID 135322173) has the molecular formula C34H37N3O7S and a molecular weight of 631.75 g/mol. Its IUPAC name is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate.

Molecular Properties

• Compound Name: [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate
• PubChem CID: 135322173
• Molecular Formula: C34H37N3O7S
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.24
• IUPAC Name: [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate
• SMILES: Cc1scnc1C(=O)NC(C)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
• InChI: InChI=1S/C34H37N3O7S/c1-20(36-32(39)30-21(2)45-19-35-30)31(24-9-7-23(8-10-24)22-5-6-22)43-27-13-11-25(12-14-27)34(41)44-28-4-3-15-37(17-28)33(40)26-16-29(38)42-18-26/h7-14,19-20,22,26,28,31H,3-6,15-18H2,1-2H3,(H,36,39)/t20?,26-,28+,31?/m1/s1
• InChIKey: CAGGXXDCRRQYND-HHCJGFDVSA-N
• XLogP: 4.98
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate?

The IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate (CID 135322173) is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate.

What is the SMILES notation for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate?

The canonical SMILES for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate is Cc1scnc1C(=O)NC(C)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1.

What is the InChIKey of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate?

The InChIKey is CAGGXXDCRRQYND-HHCJGFDVSA-N. The full InChI is InChI=1S/C34H37N3O7S/c1-20(36-32(39)30-21(2)45-19-35-30)31(24-9-7-23(8-10-24)22-5-6-22)43-27-13-11-25(12-14-27)34(41)44-28-4-3-15-37(17-28)33(40)26-16-29(38)42-18-26/h7-14,19-20,22,26,28,31H,3-6,15-18H2,1-2H3,(H,36,39)/t20?,26-,28+,31?/m1/s1.

What are the key properties of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate?

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate has a molecular weight of 631.75 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate is sourced from PubChem (CID 135322173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).