[9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C22H37N3O3S — CID 46240299

IUPAC[9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOC3(CCN(CCCCCCCCCO)CC3)C2)cs1
InChIInChI=1S/C22H37N3O3S/c1-19-23-20(17-29-19)21(27)25-14-16-28-22(18-25)9-12-24(13-10-22)11-7-5-3-2-4-6-8-15-26/h17,26H,2-16,18H2,1H3
InChIKeyVMGTZBPDUFMEMV-UHFFFAOYSA-N
MW423.62 g/mol
LogP3.48
Rot. Bonds10

About [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 46240299) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID46240299
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name[9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOC3(CCN(CCCCCCCCCO)CC3)C2)cs1
InChIInChI=1S/C22H37N3O3S/c1-19-23-20(17-29-19)21(27)25-14-16-28-22(18-25)9-12-24(13-10-22)11-7-5-3-2-4-6-8-15-26/h17,26H,2-16,18H2,1H3
InChIKeyVMGTZBPDUFMEMV-UHFFFAOYSA-N
XLogP3.48
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 46240299) is [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCOC3(CCN(CCCCCCCCCO)CC3)C2)cs1.
What is the InChIKey of [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is VMGTZBPDUFMEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-19-23-20(17-29-19)21(27)25-14-16-28-22(18-25)9-12-24(13-10-22)11-7-5-3-2-4-6-8-15-26/h17,26H,2-16,18H2,1H3.
What are the key properties of [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 423.62 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(9-hydroxynonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 46240299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).