[3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone

C25H31N5O4S — CID 173479427

IUPAC[3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(C)C(/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N2CCCC(O)C2)c1O)c1ccccc1
InChIInChI=1S/C25H31N5O4S/c1-25(2,3)21(16-9-5-4-6-10-16)27-23-22(28-35(34)29-23)26-19-13-7-12-18(20(19)32)24(33)30-14-8-11-17(31)15-30/h4-7,9-10,12-13,17,21,31-32H,8,11,14-15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyXDNWTKXEYVUXPI-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.87
Rot. Bonds5

About [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone

[3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 173479427) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID173479427
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name[3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(C)C(/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N2CCCC(O)C2)c1O)c1ccccc1
InChIInChI=1S/C25H31N5O4S/c1-25(2,3)21(16-9-5-4-6-10-16)27-23-22(28-35(34)29-23)26-19-13-7-12-18(20(19)32)24(33)30-14-8-11-17(31)15-30/h4-7,9-10,12-13,17,21,31-32H,8,11,14-15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyXDNWTKXEYVUXPI-UHFFFAOYSA-N
XLogP3.87
TPSA136.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 173479427) is [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone is CC(C)(C)C(/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N2CCCC(O)C2)c1O)c1ccccc1.
What is the InChIKey of [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is XDNWTKXEYVUXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-25(2,3)21(16-9-5-4-6-10-16)27-23-22(28-35(34)29-23)26-19-13-7-12-18(20(19)32)24(33)30-14-8-11-17(31)15-30/h4-7,9-10,12-13,17,21,31-32H,8,11,14-15H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone?
[3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 497.62 g/mol, XLogP of 3.87, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 173479427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).