2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide

C16H20N4O4S2 — CID 22517519

IUPAC2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C16H20N4O4S2/c1-12-6-5-7-13(10-12)24-11-14(21)17-15-18-19-16(25-15)26(22,23)20-8-3-2-4-9-20/h5-7,10H,2-4,8-9,11H2,1H3,(H,17,18,21)
InChIKeyXFNYPKMLEDLIQE-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.04
Rot. Bonds6

About 2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide

2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 22517519) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID22517519
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C16H20N4O4S2/c1-12-6-5-7-13(10-12)24-11-14(21)17-15-18-19-16(25-15)26(22,23)20-8-3-2-4-9-20/h5-7,10H,2-4,8-9,11H2,1H3,(H,17,18,21)
InChIKeyXFNYPKMLEDLIQE-UHFFFAOYSA-N
XLogP2.04
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.04
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-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide (CID 22517519) is 2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is XFNYPKMLEDLIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-12-6-5-7-13(10-12)24-11-14(21)17-15-18-19-16(25-15)26(22,23)20-8-3-2-4-9-20/h5-7,10H,2-4,8-9,11H2,1H3,(H,17,18,21).
What are the key properties of 2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(3-methylphenoxy)-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 2.04, 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-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 22517519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).