N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

C25H32N4O6S — CID 3524786

IUPACN-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(NCCc3ccc(OC)c(OC)c3)s2)cc(OCC)c1OCC
InChIInChI=1S/C25H32N4O6S/c1-6-33-20-14-17(15-21(34-7-2)22(20)35-8-3)23(30)27-25-29-28-24(36-25)26-12-11-16-9-10-18(31-4)19(13-16)32-5/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,26,28)(H,27,29,30)
InChIKeyNBIGMBLFYZGIAZ-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.66
Rot. Bonds14

About N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 3524786) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
PubChem CID3524786
Molecular FormulaC25H32N4O6S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC NameN-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(NCCc3ccc(OC)c(OC)c3)s2)cc(OCC)c1OCC
InChIInChI=1S/C25H32N4O6S/c1-6-33-20-14-17(15-21(34-7-2)22(20)35-8-3)23(30)27-25-29-28-24(36-25)26-12-11-16-9-10-18(31-4)19(13-16)32-5/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,26,28)(H,27,29,30)
InChIKeyNBIGMBLFYZGIAZ-UHFFFAOYSA-N
XLogP4.66
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 40885029
N'-[2-(3,4-dimethoxyphenyl)acetyl]-3,4,5-triethoxybenzohydrazide
CID 34250355
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3749207
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44957762
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 108891596
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 1409785
3-(4-ethoxy-3-methoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 19221873
4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100520564
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 18561209
3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 5029627

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (CID 3524786) is N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nnc(NCCc3ccc(OC)c(OC)c3)s2)cc(OCC)c1OCC.
What is the InChIKey of N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The InChIKey is NBIGMBLFYZGIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-6-33-20-14-17(15-21(34-7-2)22(20)35-8-3)23(30)27-25-29-28-24(36-25)26-12-11-16-9-10-18(31-4)19(13-16)32-5/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,26,28)(H,27,29,30).
What are the key properties of N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 516.62 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3524786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).