2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C17H22N4O4S2 — CID 22517541

IUPAC2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1
InChIInChI=1S/C17H22N4O4S2/c1-12-6-8-21(9-7-12)27(23,24)17-20-19-16(26-17)18-15(22)11-25-14-5-3-4-13(2)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19,22)
InChIKeyWXACETRZFXRRMO-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.28
Rot. Bonds6

About 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 22517541) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID22517541
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1
InChIInChI=1S/C17H22N4O4S2/c1-12-6-8-21(9-7-12)27(23,24)17-20-19-16(26-17)18-15(22)11-25-14-5-3-4-13(2)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19,22)
InChIKeyWXACETRZFXRRMO-UHFFFAOYSA-N
XLogP2.28
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 22517541) is 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WXACETRZFXRRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-12-6-8-21(9-7-12)27(23,24)17-20-19-16(26-17)18-15(22)11-25-14-5-3-4-13(2)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19,22).
What are the key properties of 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 410.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 22517541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).