4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

C16H20N4O4S2 — CID 22517511

IUPAC4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1
InChIInChI=1S/C16H20N4O4S2/c1-2-24-13-8-6-12(7-9-13)14(21)17-15-18-19-16(25-15)26(22,23)20-10-4-3-5-11-20/h6-9H,2-5,10-11H2,1H3,(H,17,18,21)
InChIKeyBQLJEALDCPQENA-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.36
Rot. Bonds6

About 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 22517511) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID22517511
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1
InChIInChI=1S/C16H20N4O4S2/c1-2-24-13-8-6-12(7-9-13)14(21)17-15-18-19-16(25-15)26(22,23)20-10-4-3-5-11-20/h6-9H,2-5,10-11H2,1H3,(H,17,18,21)
InChIKeyBQLJEALDCPQENA-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (CID 22517511) is 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1.
What is the InChIKey of 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is BQLJEALDCPQENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-2-24-13-8-6-12(7-9-13)14(21)17-15-18-19-16(25-15)26(22,23)20-10-4-3-5-11-20/h6-9H,2-5,10-11H2,1H3,(H,17,18,21).
What are the key properties of 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 396.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 22517511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).