3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C21H23N3O3S2 — CID 23880160

IUPAC3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(SC(C)c3ccccc3)s2)cc1OCC
InChIInChI=1S/C21H23N3O3S2/c1-4-26-17-12-11-16(13-18(17)27-5-2)19(25)22-20-23-24-21(29-20)28-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3,(H,22,23,25)
InChIKeyDSONWXLFZWFXQD-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.44
Rot. Bonds9

About 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 23880160) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID23880160
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(SC(C)c3ccccc3)s2)cc1OCC
InChIInChI=1S/C21H23N3O3S2/c1-4-26-17-12-11-16(13-18(17)27-5-2)19(25)22-20-23-24-21(29-20)28-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3,(H,22,23,25)
InChIKeyDSONWXLFZWFXQD-UHFFFAOYSA-N
XLogP5.44
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
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

4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100543309
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide
CID 40833777
3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100692685
N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 42578596
3,4-diethoxy-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561342
ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 93126141
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100763253
3,4-diethoxy-N-(1-phenylethyl)benzamide
CID 3369950
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 40833002
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 23880160) is 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is CCOc1ccc(C(=O)Nc2nnc(SC(C)c3ccccc3)s2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DSONWXLFZWFXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-4-26-17-12-11-16(13-18(17)27-5-2)19(25)22-20-23-24-21(29-20)28-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3,(H,22,23,25).
What are the key properties of 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 429.57 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 23880160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).