2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C28H30N4O3S — CID 3439752

IUPAC2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(Cc2ccccc2)c2nc(Cc3ccccc3)ns2)cc1OC
InChIInChI=1S/C28H30N4O3S/c1-34-24-14-13-22(17-25(24)35-2)15-16-29-27(33)20-32(19-23-11-7-4-8-12-23)28-30-26(31-36-28)18-21-9-5-3-6-10-21/h3-14,17H,15-16,18-20H2,1-2H3,(H,29,33)
InChIKeyQJDGXQWIHRYSRP-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.51
Rot. Bonds12

About 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 3439752) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID3439752
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(Cc2ccccc2)c2nc(Cc3ccccc3)ns2)cc1OC
InChIInChI=1S/C28H30N4O3S/c1-34-24-14-13-22(17-25(24)35-2)15-16-29-27(33)20-32(19-23-11-7-4-8-12-23)28-30-26(31-36-28)18-21-9-5-3-6-10-21/h3-14,17H,15-16,18-20H2,1-2H3,(H,29,33)
InChIKeyQJDGXQWIHRYSRP-UHFFFAOYSA-N
XLogP4.51
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide
CID 4546088
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 4313059
2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide
CID 3622092
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-N-(2-phenylethyl)acetamide
CID 32663206
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide
CID 3511980
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide
CID 4002652
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2264008
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N'-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-propan-2-yloxamide
CID 108503366

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 3439752) is 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN(Cc2ccccc2)c2nc(Cc3ccccc3)ns2)cc1OC.
What is the InChIKey of 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is QJDGXQWIHRYSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-34-24-14-13-22(17-25(24)35-2)15-16-29-27(33)20-32(19-23-11-7-4-8-12-23)28-30-26(31-36-28)18-21-9-5-3-6-10-21/h3-14,17H,15-16,18-20H2,1-2H3,(H,29,33).
What are the key properties of 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 502.64 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 3439752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).