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

C32H46N4O6S — CID 67292453

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCc1ccoc1C(=O)N1CCOC2(CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)CC2)C1
InChIInChI=1S/C32H46N4O6S/c1-23-11-19-41-28(23)30(39)36-18-20-42-32(22-36)12-16-35(17-13-32)15-8-6-4-2-3-5-7-14-33-21-26(38)24-9-10-25(37)27-29(24)43-31(40)34-27/h9-11,19,26,33,37-38H,2-8,12-18,20-22H2,1H3,(H,34,40)/t26-/m0/s1
InChIKeyHIEVXJLMEYLGJR-SANMLTNESA-N
MW614.81 g/mol
LogP4.56
Rot. Bonds14

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

4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 67292453) has the molecular formula C32H46N4O6S and a molecular weight of 614.81 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID67292453
Molecular FormulaC32H46N4O6S
Molecular Weight614.81 g/mol
Exact Mass614.31
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCc1ccoc1C(=O)N1CCOC2(CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)CC2)C1
InChIInChI=1S/C32H46N4O6S/c1-23-11-19-41-28(23)30(39)36-18-20-42-32(22-36)12-16-35(17-13-32)15-8-6-4-2-3-5-7-14-33-21-26(38)24-9-10-25(37)27-29(24)43-31(40)34-27/h9-11,19,26,33,37-38H,2-8,12-18,20-22H2,1H3,(H,34,40)/t26-/m0/s1
InChIKeyHIEVXJLMEYLGJR-SANMLTNESA-N
XLogP4.56
TPSA131.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.81
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-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-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 67292453) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-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-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-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-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one is Cc1ccoc1C(=O)N1CCOC2(CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)CC2)C1.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is HIEVXJLMEYLGJR-SANMLTNESA-N. The full InChI is InChI=1S/C32H46N4O6S/c1-23-11-19-41-28(23)30(39)36-18-20-42-32(22-36)12-16-35(17-13-32)15-8-6-4-2-3-5-7-14-33-21-26(38)24-9-10-25(37)27-29(24)43-31(40)34-27/h9-11,19,26,33,37-38H,2-8,12-18,20-22H2,1H3,(H,34,40)/t26-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 614.81 g/mol, XLogP of 4.56, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[9-[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).