2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

C16H21N5O4S2 — CID 30865349

IUPAC2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(N2CCN(C(=O)c3ccco3)CC2)s1
InChIInChI=1S/C16H21N5O4S2/c1-24-10-4-17-13(22)11-26-16-19-18-15(27-16)21-7-5-20(6-8-21)14(23)12-3-2-9-25-12/h2-3,9H,4-8,10-11H2,1H3,(H,17,22)
InChIKeyWIOFIHVAVIOTFO-UHFFFAOYSA-N
MW411.51 g/mol
LogP0.95
Rot. Bonds8

About 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 30865349) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID30865349
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC Name2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(N2CCN(C(=O)c3ccco3)CC2)s1
InChIInChI=1S/C16H21N5O4S2/c1-24-10-4-17-13(22)11-26-16-19-18-15(27-16)21-7-5-20(6-8-21)14(23)12-3-2-9-25-12/h2-3,9H,4-8,10-11H2,1H3,(H,17,22)
InChIKeyWIOFIHVAVIOTFO-UHFFFAOYSA-N
XLogP0.95
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111168505
2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 109132957
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46055929
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 16676781
(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 108833486
furan-2-yl-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883392
[4-(furan-2-carbonyl)piperazin-1-yl]-[5-(3-methoxypropylamino)-2-pyridinyl]methanone
CID 109184431
furan-2-yl-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150870
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948773
N-methyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47365036
3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-pentylpropanamide
CID 108950784

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 30865349) is 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3ccco3)CC2)s1.
What is the InChIKey of 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is WIOFIHVAVIOTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-24-10-4-17-13(22)11-26-16-19-18-15(27-16)21-7-5-20(6-8-21)14(23)12-3-2-9-25-12/h2-3,9H,4-8,10-11H2,1H3,(H,17,22).
What are the key properties of 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 411.51 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 30865349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).