4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one

C32H46N4O5S2 — CID 67292268

About 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 67292268) has the molecular formula C32H46N4O5S2 and a molecular weight of 630.88 g/mol. Its IUPAC name is 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one
• PubChem CID: 67292268
• Molecular Formula: C32H46N4O5S2
• Molecular Weight: 630.88 g/mol
• Exact Mass: 630.29
• IUPAC Name: 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one
• SMILES: O=C(Cc1ccsc1)N1CCOC2(CCN(CCCCCCCCCNCC(O)c3ccc(O)c4[nH]c(=O)sc34)CC2)C1
• InChI: InChI=1S/C32H46N4O5S2/c37-26-9-8-25(30-29(26)34-31(40)43-30)27(38)21-33-13-6-4-2-1-3-5-7-14-35-15-11-32(12-16-35)23-36(17-18-41-32)28(39)20-24-10-19-42-22-24/h8-10,19,22,27,33,37-38H,1-7,11-18,20-21,23H2,(H,34,40)
• InChIKey: FFOAUQGMAFMGKF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 118.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.88
LogP ≤ 5	4.65
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-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 67292268) is 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one is O=C(Cc1ccsc1)N1CCOC2(CCN(CCCCCCCCCNCC(O)c3ccc(O)c4[nH]c(=O)sc34)CC2)C1.

What is the InChIKey of 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one?

The InChIKey is FFOAUQGMAFMGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O5S2/c37-26-9-8-25(30-29(26)34-31(40)43-30)27(38)21-33-13-6-4-2-1-3-5-7-14-35-15-11-32(12-16-35)23-36(17-18-41-32)28(39)20-24-10-19-42-22-24/h8-10,19,22,27,33,37-38H,1-7,11-18,20-21,23H2,(H,34,40).

What are the key properties of 4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one?

4-hydroxy-7-[1-hydroxy-2-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 630.88 g/mol, XLogP of 4.65, 15 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-[9-[4-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).