3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C22H24N4O5S2 — CID 40832715

IUPAC3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(SCC(=O)NCCc3ccccc3)s2)cc(OC)c1OC
InChIInChI=1S/C22H24N4O5S2/c1-29-16-11-15(12-17(30-2)19(16)31-3)20(28)24-21-25-26-22(33-21)32-13-18(27)23-10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeyPHOVFYOKYQPROA-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.27
Rot. Bonds11

About 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832715) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40832715
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Name3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(SCC(=O)NCCc3ccccc3)s2)cc(OC)c1OC
InChIInChI=1S/C22H24N4O5S2/c1-29-16-11-15(12-17(30-2)19(16)31-3)20(28)24-21-25-26-22(33-21)32-13-18(27)23-10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeyPHOVFYOKYQPROA-UHFFFAOYSA-N
XLogP3.27
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.27
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

3-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7190982
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 40832697
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 40833002
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40833346
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
5-cyclopropyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030063
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833654
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2708769
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 40833193
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2584637

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40832715) is 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(C(=O)Nc2nnc(SCC(=O)NCCc3ccccc3)s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PHOVFYOKYQPROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-29-16-11-15(12-17(30-2)19(16)31-3)20(28)24-21-25-26-22(33-21)32-13-18(27)23-10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,27)(H,24,25,28).
What are the key properties of 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 488.59 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).