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

C16H20N4O3S2 — CID 56922740

IUPACN-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H20N4O3S2/c1-12(21)17-15-18-19-16(24-15)25(22,23)20-9-7-14(8-10-20)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,17,18,21)
InChIKeyLIACYMXCABKJFO-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.14
Rot. Bonds5

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

N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 56922740) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID56922740
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H20N4O3S2/c1-12(21)17-15-18-19-16(24-15)25(22,23)20-9-7-14(8-10-20)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,17,18,21)
InChIKeyLIACYMXCABKJFO-UHFFFAOYSA-N
XLogP2.14
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 56922740) is N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)s1.
What is the InChIKey of N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is LIACYMXCABKJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-12(21)17-15-18-19-16(24-15)25(22,23)20-9-7-14(8-10-20)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,17,18,21).
What are the key properties of N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 380.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-benzylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 56922740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).