(5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C32H37N3O5S — CID 130215279

About (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 130215279) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 130215279
• Molecular Formula: C32H37N3O5S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.25
• IUPAC Name: (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc(C(=O)N3CCC[C@H](O)C3)cc2C)c(-c2csc(N3CC4CC[C@H](C3)C4C(=O)O)n2)c1
• InChI: InChI=1S/C32H37N3O5S/c1-19-5-10-28(40-17-24-9-6-21(13-20(24)2)30(37)34-11-3-4-25(36)16-34)26(12-19)27-18-41-32(33-27)35-14-22-7-8-23(15-35)29(22)31(38)39/h5-6,9-10,12-13,18,22-23,25,29,36H,3-4,7-8,11,14-17H2,1-2H3,(H,38,39)/t22-,23?,25+,29?/m1/s1
• InChIKey: UVQYSYYWUHKOHI-CAXYUVNFSA-N
• XLogP: 5.15
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 130215279) is (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N3CCC[C@H](O)C3)cc2C)c(-c2csc(N3CC4CC[C@H](C3)C4C(=O)O)n2)c1.

What is the InChIKey of (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is UVQYSYYWUHKOHI-CAXYUVNFSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-19-5-10-28(40-17-24-9-6-21(13-20(24)2)30(37)34-11-3-4-25(36)16-34)26(12-19)27-18-41-32(33-27)35-14-22-7-8-23(15-35)29(22)31(38)39/h5-6,9-10,12-13,18,22-23,25,29,36H,3-4,7-8,11,14-17H2,1-2H3,(H,38,39)/t22-,23?,25+,29?/m1/s1.

What are the key properties of (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

(5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 575.73 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 130215279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).