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

C31H38FN7O5S — CID 67293069

About 7-[2-[2-[3-fluoro-5-[[4-[3-(1,2,4-triazol-1-yl)propanoyl]-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-[3-(1,2,4-triazol-1-yl)propanoyl]-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 67293069) has the molecular formula C31H38FN7O5S and a molecular weight of 639.75 g/mol. Its IUPAC name is 7-[2-[2-[3-fluoro-5-[[4-[3-(1,2,4-triazol-1-yl)propanoyl]-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-[3-(1,2,4-triazol-1-yl)propanoyl]-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: 67293069
• Molecular Formula: C31H38FN7O5S
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.26
• IUPAC Name: 7-[2-[2-[3-fluoro-5-[[4-[3-(1,2,4-triazol-1-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=C(CCn1cncn1)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
• InChI: InChI=1S/C31H38FN7O5S/c32-23-14-21(3-7-33-16-26(41)24-1-2-25(40)28-29(24)45-30(43)36-28)13-22(15-23)17-37-9-5-31(6-10-37)18-38(11-12-44-31)27(42)4-8-39-20-34-19-35-39/h1-2,13-15,19-20,26,33,40-41H,3-12,16-18H2,(H,36,43)
• InChIKey: YNULMHUKHOOEFU-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 148.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[3-(1,2,4-triazol-1-yl)propanoyl]-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-[3-(1,2,4-triazol-1-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67293069) is 7-[2-[2-[3-fluoro-5-[[4-[3-(1,2,4-triazol-1-yl)propanoyl]-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-[3-(1,2,4-triazol-1-yl)propanoyl]-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-[3-(1,2,4-triazol-1-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=C(CCn1cncn1)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1.

What is the InChIKey of 7-[2-[2-[3-fluoro-5-[[4-[3-(1,2,4-triazol-1-yl)propanoyl]-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 YNULMHUKHOOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O5S/c32-23-14-21(3-7-33-16-26(41)24-1-2-25(40)28-29(24)45-30(43)36-28)13-22(15-23)17-37-9-5-31(6-10-37)18-38(11-12-44-31)27(42)4-8-39-20-34-19-35-39/h1-2,13-15,19-20,26,33,40-41H,3-12,16-18H2,(H,36,43).

What are the key properties of 7-[2-[2-[3-fluoro-5-[[4-[3-(1,2,4-triazol-1-yl)propanoyl]-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-[3-(1,2,4-triazol-1-yl)propanoyl]-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 639.75 g/mol, XLogP of 2.18, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[3-fluoro-5-[[4-[3-(1,2,4-triazol-1-yl)propanoyl]-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 67293069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).