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

C19H20N4O3S2 — CID 56766131

IUPACN-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)c(C)o1
InChIInChI=1S/C19H20N4O3S2/c1-10-6-5-7-15(12(10)3)20-16(24)9-27-19-23-22-18(28-19)21-17(25)14-8-11(2)26-13(14)4/h5-8H,9H2,1-4H3,(H,20,24)(H,21,22,25)
InChIKeyNOGRIBRPGRAEFM-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.35
Rot. Bonds6

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

N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 56766131) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
PubChem CID56766131
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)c(C)o1
InChIInChI=1S/C19H20N4O3S2/c1-10-6-5-7-15(12(10)3)20-16(24)9-27-19-23-22-18(28-19)21-17(25)14-8-11(2)26-13(14)4/h5-8H,9H2,1-4H3,(H,20,24)(H,21,22,25)
InChIKeyNOGRIBRPGRAEFM-UHFFFAOYSA-N
XLogP4.35
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.35
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-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 121029419
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1470613
N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 121029412
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827780
(Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40827778
2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832905
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 1327176
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9475779
2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3690413
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1291133
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 56766170

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide (CID 56766131) is N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)c(C)o1.
What is the InChIKey of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is NOGRIBRPGRAEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-10-6-5-7-15(12(10)3)20-16(24)9-27-19-23-22-18(28-19)21-17(25)14-8-11(2)26-13(14)4/h5-8H,9H2,1-4H3,(H,20,24)(H,21,22,25).
What are the key properties of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 56766131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).