N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C20H20N4O3S2 — CID 166190946

IUPACN-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2nnc(/C=C/c3ccco3)s2)cc1
InChIInChI=1S/C20H20N4O3S2/c1-13-5-7-15(8-6-13)21-17(25)12-28-14(2)19(26)22-20-24-23-18(29-20)10-9-16-4-3-11-27-16/h3-11,14H,12H2,1-2H3,(H,21,25)(H,22,24,26)/b10-9+
InChIKeyFWOUWKDXGKWHMH-MDZDMXLPSA-N
MW428.54 g/mol
LogP4.31
Rot. Bonds8

About N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 166190946) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID166190946
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2nnc(/C=C/c3ccco3)s2)cc1
InChIInChI=1S/C20H20N4O3S2/c1-13-5-7-15(8-6-13)21-17(25)12-28-14(2)19(26)22-20-24-23-18(29-20)10-9-16-4-3-11-27-16/h3-11,14H,12H2,1-2H3,(H,21,25)(H,22,24,26)/b10-9+
InChIKeyFWOUWKDXGKWHMH-MDZDMXLPSA-N
XLogP4.31
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100
2-(furan-2-ylmethylsulfanyl)-N-(4-methylphenyl)propanamide
CID 23970430
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55493163
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
N-[5-[2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 136518790
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide
CID 42938023
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 166190946) is N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nc2nnc(/C=C/c3ccco3)s2)cc1.
What is the InChIKey of N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is FWOUWKDXGKWHMH-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-13-5-7-15(8-6-13)21-17(25)12-28-14(2)19(26)22-20-24-23-18(29-20)10-9-16-4-3-11-27-16/h3-11,14H,12H2,1-2H3,(H,21,25)(H,22,24,26)/b10-9+.
What are the key properties of N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 428.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-(furan-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 166190946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).