N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

C17H22N4O5S2 — CID 18561209

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(SCC(N)=O)s2)cc(OCC)c1OCC
InChIInChI=1S/C17H22N4O5S2/c1-4-24-11-7-10(8-12(25-5-2)14(11)26-6-3)15(23)19-16-20-21-17(28-16)27-9-13(18)22/h7-8H,4-6,9H2,1-3H3,(H2,18,22)(H,19,20,23)
InChIKeyWBRYZTXWDUNZHO-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.56
Rot. Bonds11

About N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 18561209) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
PubChem CID18561209
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(SCC(N)=O)s2)cc(OCC)c1OCC
InChIInChI=1S/C17H22N4O5S2/c1-4-24-11-7-10(8-12(25-5-2)14(11)26-6-3)15(23)19-16-20-21-17(28-16)27-9-13(18)22/h7-8H,4-6,9H2,1-3H3,(H2,18,22)(H,19,20,23)
InChIKeyWBRYZTXWDUNZHO-UHFFFAOYSA-N
XLogP2.56
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 40833002
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44957762
3,4,5-triethoxy-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825490
ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39122910
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44956708
3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5069633
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 5029627
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide
CID 40833777
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100692685
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (CID 18561209) is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nnc(SCC(N)=O)s2)cc(OCC)c1OCC.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The InChIKey is WBRYZTXWDUNZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-4-24-11-7-10(8-12(25-5-2)14(11)26-6-3)15(23)19-16-20-21-17(28-16)27-9-13(18)22/h7-8H,4-6,9H2,1-3H3,(H2,18,22)(H,19,20,23).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 426.52 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 18561209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).