ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate

C26H29N3O6S — CID 4006600

IUPACethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Oc3nc(Cc4cccc(OC)c4)ns3)c(OC)c2)CC1
InChIInChI=1S/C26H29N3O6S/c1-4-34-25(31)18-10-12-29(13-11-18)24(30)19-8-9-21(22(16-19)33-3)35-26-27-23(28-36-26)15-17-6-5-7-20(14-17)32-2/h5-9,14,16,18H,4,10-13,15H2,1-3H3
InChIKeyVRLDCUXSMZETPR-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.35
Rot. Bonds9

About ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate

ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate (PubChem CID 4006600) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate
PubChem CID4006600
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Nameethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Oc3nc(Cc4cccc(OC)c4)ns3)c(OC)c2)CC1
InChIInChI=1S/C26H29N3O6S/c1-4-34-25(31)18-10-12-29(13-11-18)24(30)19-8-9-21(22(16-19)33-3)35-26-27-23(28-36-26)15-17-6-5-7-20(14-17)32-2/h5-9,14,16,18H,4,10-13,15H2,1-3H3
InChIKeyVRLDCUXSMZETPR-UHFFFAOYSA-N
XLogP4.35
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperidine-4-carboxamide
CID 3542410
[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-piperidin-1-ylmethanone
CID 3361788
1-[4-[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 4013274
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-morpholin-4-ylmethanone
CID 4541289
1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 4004500
(2,6-dimethylmorpholin-4-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]methanone
CID 5153170
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3925927
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-piperidin-1-ylmethanone
CID 3610981
(4-ethylpiperazin-1-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3956940
[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 4035009
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3903383
1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
CID 3970627

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate (CID 4006600) is ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(Oc3nc(Cc4cccc(OC)c4)ns3)c(OC)c2)CC1.
What is the InChIKey of ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate?
The InChIKey is VRLDCUXSMZETPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-4-34-25(31)18-10-12-29(13-11-18)24(30)19-8-9-21(22(16-19)33-3)35-26-27-23(28-36-26)15-17-6-5-7-20(14-17)32-2/h5-9,14,16,18H,4,10-13,15H2,1-3H3.
What are the key properties of ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 4006600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).