N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide

C26H34N4O5S — CID 4313059

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
SMILESCOCCN(CCC(=O)NCCc1ccc(OC)c(OC)c1)c1nc(Cc2cccc(OC)c2)ns1
InChIInChI=1S/C26H34N4O5S/c1-32-15-14-30(26-28-24(29-36-26)18-20-6-5-7-21(16-20)33-2)13-11-25(31)27-12-10-19-8-9-22(34-3)23(17-19)35-4/h5-9,16-17H,10-15,18H2,1-4H3,(H,27,31)
InChIKeyKOTGMZDRVSGABT-UHFFFAOYSA-N
MW514.65 g/mol
LogP3.36
Rot. Bonds15

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide (PubChem CID 4313059) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
PubChem CID4313059
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
SMILESCOCCN(CCC(=O)NCCc1ccc(OC)c(OC)c1)c1nc(Cc2cccc(OC)c2)ns1
InChIInChI=1S/C26H34N4O5S/c1-32-15-14-30(26-28-24(29-36-26)18-20-6-5-7-21(16-20)33-2)13-11-25(31)27-12-10-19-8-9-22(34-3)23(17-19)35-4/h5-9,16-17H,10-15,18H2,1-4H3,(H,27,31)
InChIKeyKOTGMZDRVSGABT-UHFFFAOYSA-N
XLogP3.36
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,3-diphenylpropyl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 3993756
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide
CID 4209267
N-(furan-2-ylmethyl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 3901093
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3439752
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 4559857
3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propylpropanamide
CID 4018276
3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methoxypropyl)propanamide
CID 3998477
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-hexylpropanamide
CID 4578691
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 4261716
N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3993422
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
N-(3,3-diphenylpropyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3428063

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide (CID 4313059) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide is COCCN(CCC(=O)NCCc1ccc(OC)c(OC)c1)c1nc(Cc2cccc(OC)c2)ns1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide?
The InChIKey is KOTGMZDRVSGABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-32-15-14-30(26-28-24(29-36-26)18-20-6-5-7-21(16-20)33-2)13-11-25(31)27-12-10-19-8-9-22(34-3)23(17-19)35-4/h5-9,16-17H,10-15,18H2,1-4H3,(H,27,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide has a molecular weight of 514.65 g/mol, XLogP of 3.36, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide is sourced from PubChem (CID 4313059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).