N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide

C21H23N3O4S — CID 35345895

IUPACN-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2nc(-c3ccc(OCC)c(OC)c3)ns2)c1
InChIInChI=1S/C21H23N3O4S/c1-4-11-28-16-8-6-7-15(12-16)20(25)23-21-22-19(24-29-21)14-9-10-17(27-5-2)18(13-14)26-3/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,23,24,25)
InChIKeyPCJQOVOSZRFCHV-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.65
Rot. Bonds9

About N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide

N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide (PubChem CID 35345895) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide
PubChem CID35345895
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2nc(-c3ccc(OCC)c(OC)c3)ns2)c1
InChIInChI=1S/C21H23N3O4S/c1-4-11-28-16-8-6-7-15(12-16)20(25)23-21-22-19(24-29-21)14-9-10-17(27-5-2)18(13-14)26-3/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,23,24,25)
InChIKeyPCJQOVOSZRFCHV-UHFFFAOYSA-N
XLogP4.65
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35345269
3-chloro-N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35345237
N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenoxyacetamide
CID 35572487
4-ethoxy-3-methoxy-N'-(3-propoxybenzoyl)benzohydrazide
CID 46490811
N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-(2-methoxyphenoxy)acetamide
CID 35345260
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 17012143
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-(3-methylphenoxy)acetamide
CID 17013950
3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192918
N-[3-(3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 52904761
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propoxybenzamide
CID 30330604
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide
CID 17012358
4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 17013946

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide?
The IUPAC name of N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide (CID 35345895) is N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide.
What is the SMILES notation for N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide?
The canonical SMILES for N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2nc(-c3ccc(OCC)c(OC)c3)ns2)c1.
What is the InChIKey of N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide?
The InChIKey is PCJQOVOSZRFCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-11-28-16-8-6-7-15(12-16)20(25)23-21-22-19(24-29-21)14-9-10-17(27-5-2)18(13-14)26-3/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,23,24,25).
What are the key properties of N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide?
N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide has a molecular weight of 413.50 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide is sourced from PubChem (CID 35345895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).