7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C32H38FN5O5S2 — CID 67292027

About 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67292027) has the molecular formula C32H38FN5O5S2 and a molecular weight of 655.82 g/mol. Its IUPAC name is 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 67292027
• Molecular Formula: C32H38FN5O5S2
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.23
• IUPAC Name: 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: Cc1nc(CC(=O)N2CCOC3(CCN(Cc4cc(F)cc(CCNCC(O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1
• InChI: InChI=1S/C32H38FN5O5S2/c1-20-35-24(18-44-20)15-28(41)38-10-11-43-32(19-38)5-8-37(9-6-32)17-22-12-21(13-23(33)14-22)4-7-34-16-27(40)25-2-3-26(39)29-30(25)45-31(42)36-29/h2-3,12-14,18,27,34,39-40H,4-11,15-17,19H2,1H3,(H,36,42)
• InChIKey: XURUXUGMRDYOBD-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 131.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67292027) is 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is Cc1nc(CC(=O)N2CCOC3(CCN(Cc4cc(F)cc(CCNCC(O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.

What is the InChIKey of 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is XURUXUGMRDYOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O5S2/c1-20-35-24(18-44-20)15-28(41)38-10-11-43-32(19-38)5-8-37(9-6-32)17-22-12-21(13-23(33)14-22)4-7-34-16-27(40)25-2-3-26(39)29-30(25)45-31(42)36-29/h2-3,12-14,18,27,34,39-40H,4-11,15-17,19H2,1H3,(H,36,42).

What are the key properties of 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 655.82 g/mol, XLogP of 3.50, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[3-fluoro-5-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).