7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

About 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67292588) has the molecular formula C35H46N4O6S and a molecular weight of 650.84 g/mol. Its IUPAC name is 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name	7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID	67292588
Molecular Formula	C35H46N4O6S
Molecular Weight	650.84 g/mol
Exact Mass	650.31
IUPAC Name	7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILES	O=C(c1ccc2occc2c1)N1CCOC2(CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)CC2)C1
InChI	InChI=1S/C35H46N4O6S/c40-28-10-9-27(32-31(28)37-34(43)46-32)29(41)23-36-15-6-4-2-1-3-5-7-16-38-17-13-35(14-18-38)24-39(19-21-45-35)33(42)26-8-11-30-25(22-26)12-20-44-30/h8-12,20,22,29,36,40-41H,1-7,13-19,21,23-24H2,(H,37,43)/t29-/m0/s1
InChIKey	PIGURSKRLDNBJJ-LJAQVGFWSA-N
XLogP	5.40
TPSA	131.27 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67292588) is 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=C(c1ccc2occc2c1)N1CCOC2(CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)CC2)C1.

What is the InChIKey of 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is PIGURSKRLDNBJJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H46N4O6S/c40-28-10-9-27(32-31(28)37-34(43)46-32)29(41)23-36-15-6-4-2-1-3-5-7-16-38-17-13-35(14-18-38)24-39(19-21-45-35)33(42)26-8-11-30-25(22-26)12-20-44-30/h8-12,20,22,29,36,40-41H,1-7,13-19,21,23-24H2,(H,37,43)/t29-/m0/s1.

What are the key properties of 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 650.84 g/mol, XLogP of 5.40, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[9-[4-(1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).