4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C34H42N4O5S2 — CID 76698000

About 4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 76698000) has the molecular formula C34H42N4O5S2 and a molecular weight of 650.87 g/mol. Its IUPAC name is 4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
• PubChem CID: 76698000
• Molecular Formula: C34H42N4O5S2
• Molecular Weight: 650.87 g/mol
• Exact Mass: 650.26
• IUPAC Name: 4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
• SMILES: CCCc1cc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNCC(O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1
• InChI: InChI=1S/C34H42N4O5S2/c1-2-4-26-18-25(21-44-26)32(41)38-15-16-43-34(22-38)10-13-37(14-11-34)20-24-6-3-5-23(17-24)9-12-35-19-29(40)27-7-8-28(39)30-31(27)45-33(42)36-30/h3,5-8,17-18,21,29,35,39-40H,2,4,9-16,19-20,22H2,1H3,(H,36,42)
• InChIKey: KGLSYPKOGKSDHX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 118.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.87
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 76698000) is 4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

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

The canonical SMILES for 4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is CCCc1cc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNCC(O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.

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

The InChIKey is KGLSYPKOGKSDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5S2/c1-2-4-26-18-25(21-44-26)32(41)38-15-16-43-34(22-38)10-13-37(14-11-34)20-24-6-3-5-23(17-24)9-12-35-19-29(40)27-7-8-28(39)30-31(27)45-33(42)36-30/h3,5-8,17-18,21,29,35,39-40H,2,4,9-16,19-20,22H2,1H3,(H,36,42).

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

4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 650.87 g/mol, XLogP of 4.68, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 76698000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).