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

C21H22N4O5S2 — CID 23769335

IUPACN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C21H22N4O5S2/c1-4-30-15-8-6-14(7-9-15)22-18(26)12-31-21-25-24-20(32-21)23-19(27)13-5-10-16(28-2)17(11-13)29-3/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,24,27)
InChIKeyHAQJZCPRAMIWRX-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.94
Rot. Bonds10

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

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (PubChem CID 23769335) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
PubChem CID23769335
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C21H22N4O5S2/c1-4-30-15-8-6-14(7-9-15)22-18(26)12-31-21-25-24-20(32-21)23-19(27)13-5-10-16(28-2)17(11-13)29-3/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,24,27)
InChIKeyHAQJZCPRAMIWRX-UHFFFAOYSA-N
XLogP3.94
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.94
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'}

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Related Compounds

4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832775
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide
CID 40833777
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832792
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
CID 18553037
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 40832697
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 23876822
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide
CID 44956537
3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832936
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 3524636

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (CID 23769335) is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide is CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is HAQJZCPRAMIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-4-30-15-8-6-14(7-9-15)22-18(26)12-31-21-25-24-20(32-21)23-19(27)13-5-10-16(28-2)17(11-13)29-3/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 474.56 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23769335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).