N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C20H21N5O4S2 — CID 651254

IUPACN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccco3)s2)CC1
InChIInChI=1S/C20H21N5O4S2/c1-28-15-6-3-2-5-14(15)24-8-10-25(11-9-24)17(26)13-30-20-23-22-19(31-20)21-18(27)16-7-4-12-29-16/h2-7,12H,8-11,13H2,1H3,(H,21,22,27)
InChIKeySTNHLCHYIAWFOR-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.83
Rot. Bonds7

About N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 651254) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID651254
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC NameN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccco3)s2)CC1
InChIInChI=1S/C20H21N5O4S2/c1-28-15-6-3-2-5-14(15)24-8-10-25(11-9-24)17(26)13-30-20-23-22-19(31-20)21-18(27)16-7-4-12-29-16/h2-7,12H,8-11,13H2,1H3,(H,21,22,27)
InChIKeySTNHLCHYIAWFOR-UHFFFAOYSA-N
XLogP2.83
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]thio]-N-(2-furanylmethyl)acetamide
CID 2350751
N-(furan-2-ylmethyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2367979
1-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2516136
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 3680894
N-(5-((2-oxo-2-(m-tolylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 3690409
N-{5-[(2-Methylpropyl)(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}furan-2-carboxamide
CID 16017301
N-[5-[ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-furancarboxamide
CID 16017323
N-{5-[Methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}furan-2-carboxamide
CID 16017355
N-{5-[(4-Methoxyphenyl)(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}furan-2-carboxamide
CID 16017482
N-(5-((2-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 16195702
N-(5-((2-((furan-2-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 18561973
N-(5-{[4-(4-Fluorophenyl)piperazin-1-YL]sulfonyl}-1,3,4-thiadiazol-2-YL)furan-2-carboxamide
CID 22517599

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 651254) is N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccco3)s2)CC1.
What is the InChIKey of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is STNHLCHYIAWFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-28-15-6-3-2-5-14(15)24-8-10-25(11-9-24)17(26)13-30-20-23-22-19(31-20)21-18(27)16-7-4-12-29-16/h2-7,12H,8-11,13H2,1H3,(H,21,22,27).
What are the key properties of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 651254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).