7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid

C39H45FN6O7S2 — CID 50914169

About 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid

7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid (PubChem CID 50914169) has the molecular formula C39H45FN6O7S2 and a molecular weight of 792.96 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid
• PubChem CID: 50914169
• Molecular Formula: C39H45FN6O7S2
• Molecular Weight: 792.96 g/mol
• Exact Mass: 792.28
• IUPAC Name: 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.O=C(O)c1cccnc1
• InChI: InChI=1S/C33H40FN5O5S2.C6H5NO2/c1-20(2)30-36-25(18-45-30)31(42)39-13-14-44-33(19-39)8-11-38(12-9-33)17-21-3-5-24(34)22(15-21)7-10-35-16-27(41)23-4-6-26(40)28-29(23)46-32(43)37-28;8-6(9)5-2-1-3-7-4-5/h3-6,15,18,20,27,35,40-41H,7-14,16-17,19H2,1-2H3,(H,37,43);1-4H,(H,8,9)/t27-;/m0./s1
• InChIKey: SGKIQVGLAJJPGY-YCBFMBTMSA-N
• XLogP: 5.17
• TPSA: 181.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid?

The IUPAC name of 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid (CID 50914169) is 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid?

The canonical SMILES for 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.O=C(O)c1cccnc1.

What is the InChIKey of 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid?

The InChIKey is SGKIQVGLAJJPGY-YCBFMBTMSA-N. The full InChI is InChI=1S/C33H40FN5O5S2.C6H5NO2/c1-20(2)30-36-25(18-45-30)31(42)39-13-14-44-33(19-39)8-11-38(12-9-33)17-21-3-5-24(34)22(15-21)7-10-35-16-27(41)23-4-6-26(40)28-29(23)46-32(43)37-28;8-6(9)5-2-1-3-7-4-5/h3-6,15,18,20,27,35,40-41H,7-14,16-17,19H2,1-2H3,(H,37,43);1-4H,(H,8,9)/t27-;/m0./s1.

What are the key properties of 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid?

7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid has a molecular weight of 792.96 g/mol, XLogP of 5.17, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid is sourced from PubChem (CID 50914169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).