ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate

C27H32N4O3S — CID 3323399

IUPACethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCN(Cc2ccccc2)c2nc(Cc3ccccc3)ns2)C1
InChIInChI=1S/C27H32N4O3S/c1-2-34-26(33)23-14-9-16-30(20-23)25(32)15-17-31(19-22-12-7-4-8-13-22)27-28-24(29-35-27)18-21-10-5-3-6-11-21/h3-8,10-13,23H,2,9,14-20H2,1H3
InChIKeyWXSNQAFMLOBZMZ-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.33
Rot. Bonds10

About ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate (PubChem CID 3323399) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate
PubChem CID3323399
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Nameethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCN(Cc2ccccc2)c2nc(Cc3ccccc3)ns2)C1
InChIInChI=1S/C27H32N4O3S/c1-2-34-26(33)23-14-9-16-30(20-23)25(32)15-17-31(19-22-12-7-4-8-13-22)27-28-24(29-35-27)18-21-10-5-3-6-11-21/h3-8,10-13,23H,2,9,14-20H2,1H3
InChIKeyWXSNQAFMLOBZMZ-UHFFFAOYSA-N
XLogP4.33
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetyl]piperidine-3-carboxylate
CID 4305918
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4004629
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4651685
ethyl 1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 56809362
ethyl (3R)-1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 95378613
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 4045038
ethyl 1-[3-[benzyl-(2,5-dimethylfuran-3-carbonyl)amino]propanoyl]piperidine-3-carboxylate
CID 4153618
ethyl 1-[3-[benzoyl(propyl)amino]propanoyl]piperidine-3-carboxylate
CID 42698854
ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]piperidine-3-carboxylate
CID 110678658
ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 42700160
ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329378
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 3927173

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate (CID 3323399) is ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCN(Cc2ccccc2)c2nc(Cc3ccccc3)ns2)C1.
What is the InChIKey of ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate?
The InChIKey is WXSNQAFMLOBZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-2-34-26(33)23-14-9-16-30(20-23)25(32)15-17-31(19-22-12-7-4-8-13-22)27-28-24(29-35-27)18-21-10-5-3-6-11-21/h3-8,10-13,23H,2,9,14-20H2,1H3.
What are the key properties of ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 492.65 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 3323399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).