N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

C21H22N4O5S — CID 1364917

IUPACN-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc(OC)c1OC
InChIInChI=1S/C21H22N4O5S/c1-28-15-9-14(10-16(29-2)19(15)30-3)20(27)23-21-25-24-18(31-21)11-17(26)22-12-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyODWZDXXEFFBHDD-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.68
Rot. Bonds9

About N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 1364917) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID1364917
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc(OC)c1OC
InChIInChI=1S/C21H22N4O5S/c1-28-15-9-14(10-16(29-2)19(15)30-3)20(27)23-21-25-24-18(31-21)11-17(26)22-12-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyODWZDXXEFFBHDD-UHFFFAOYSA-N
XLogP2.68
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 102143550
N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 118706991
3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707003
3,4-dimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707004
3,4,5-trimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707005
3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707006
N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 118707007
2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707010
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1086848
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 665378
3,4-diethoxy-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 847027
2,4-Dimethoxy-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-YL}benzamide
CID 1077806

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 1364917) is N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc(OC)c1OC.
What is the InChIKey of N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is ODWZDXXEFFBHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-28-15-9-14(10-16(29-2)19(15)30-3)20(27)23-21-25-24-18(31-21)11-17(26)22-12-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,25,27).
What are the key properties of N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 442.50 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1364917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).