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

C16H14N4O3S2 — CID 3690409

IUPACN-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1
InChIInChI=1S/C16H14N4O3S2/c1-10-4-2-5-11(8-10)17-13(21)9-24-16-20-19-15(25-16)18-14(22)12-6-3-7-23-12/h2-8H,9H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyKGIWPQBMIBAYJV-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.42
Rot. Bonds6

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

N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 3690409) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID3690409
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC NameN-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1
InChIInChI=1S/C16H14N4O3S2/c1-10-4-2-5-11(8-10)17-13(21)9-24-16-20-19-15(25-16)18-14(22)12-6-3-7-23-12/h2-8H,9H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyKGIWPQBMIBAYJV-UHFFFAOYSA-N
XLogP3.42
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
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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Related Compounds

N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 5147688
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 651254
Furan-2-carboxylic acid (3-{2-[1-(3,5-dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-phenyl)-amide
CID 652737
N-{5-[(3-methylbenzyl)thio]-1,3,4-thiadiazol-2-yl}-2-furamide
CID 1242827
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2128733
N-(5-{[2-(4-methylphenoxy)ethyl]thio}-1,3,4-thiadiazol-2-yl)-2-furamide
CID 2199587
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
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 2370927
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 2376685
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 3680894
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7191297

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 3690409) is N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1.
What is the InChIKey of N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is KGIWPQBMIBAYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c1-10-4-2-5-11(8-10)17-13(21)9-24-16-20-19-15(25-16)18-14(22)12-6-3-7-23-12/h2-8H,9H2,1H3,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3690409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).