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

C21H21N5O5S2 — CID 24892239

IUPACN-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c(OC)c1
InChIInChI=1S/C21H21N5O5S2/c1-12(27)22-13-4-6-14(7-5-13)23-18(28)11-32-21-26-25-20(33-21)24-19(29)16-9-8-15(30-2)10-17(16)31-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)(H,24,25,29)
InChIKeyNWBDQDPCRZKYGR-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.50
Rot. Bonds9

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

N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (PubChem CID 24892239) has the molecular formula C21H21N5O5S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
PubChem CID24892239
Molecular FormulaC21H21N5O5S2
Molecular Weight487.56 g/mol
Exact Mass487.10
IUPAC NameN-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c(OC)c1
InChIInChI=1S/C21H21N5O5S2/c1-12(27)22-13-4-6-14(7-5-13)23-18(28)11-32-21-26-25-20(33-21)24-19(29)16-9-8-15(30-2)10-17(16)31-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)(H,24,25,29)
InChIKeyNWBDQDPCRZKYGR-UHFFFAOYSA-N
XLogP3.50
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.50
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (CID 24892239) is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c(OC)c1.
What is the InChIKey of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is NWBDQDPCRZKYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S2/c1-12(27)22-13-4-6-14(7-5-13)23-18(28)11-32-21-26-25-20(33-21)24-19(29)16-9-8-15(30-2)10-17(16)31-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)(H,24,25,29).
What are the key properties of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 487.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 24892239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).