2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid

C31H31FN4O5S — CID 118421702

About 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid

2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid (PubChem CID 118421702) has the molecular formula C31H31FN4O5S and a molecular weight of 590.68 g/mol. Its IUPAC name is 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
• PubChem CID: 118421702
• Molecular Formula: C31H31FN4O5S
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.20
• IUPAC Name: 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
• SMILES: Cc1ccccc1-c1noc(C2CC2)c1COC1CC2CC[C@@H](C1)N2c1nc2c(F)cc(C(=O)NCC(=O)O)cc2s1
• InChI: InChI=1S/C31H31FN4O5S/c1-16-4-2-3-5-22(16)27-23(29(41-35-27)17-6-7-17)15-40-21-12-19-8-9-20(13-21)36(19)31-34-28-24(32)10-18(11-25(28)42-31)30(39)33-14-26(37)38/h2-5,10-11,17,19-21H,6-9,12-15H2,1H3,(H,33,39)(H,37,38)/t19-,20?,21?/m0/s1
• InChIKey: BAQCMAZVWOXKIP-MWXLCCTBSA-N
• XLogP: 5.81
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid (CID 118421702) is 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid is Cc1ccccc1-c1noc(C2CC2)c1COC1CC2CC[C@@H](C1)N2c1nc2c(F)cc(C(=O)NCC(=O)O)cc2s1.

What is the InChIKey of 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

The InChIKey is BAQCMAZVWOXKIP-MWXLCCTBSA-N. The full InChI is InChI=1S/C31H31FN4O5S/c1-16-4-2-3-5-22(16)27-23(29(41-35-27)17-6-7-17)15-40-21-12-19-8-9-20(13-21)36(19)31-34-28-24(32)10-18(11-25(28)42-31)30(39)33-14-26(37)38/h2-5,10-11,17,19-21H,6-9,12-15H2,1H3,(H,33,39)(H,37,38)/t19-,20?,21?/m0/s1.

What are the key properties of 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid has a molecular weight of 590.68 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 118421702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).