methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate

C22H23N3O2S — CID 133451486

IUPACmethyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)CN(c2nnc(Cc3ccccc3)s2)C1
InChIInChI=1S/C22H23N3O2S/c1-27-21(26)19-13-18(17-10-6-3-7-11-17)14-25(15-19)22-24-23-20(28-22)12-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3
InChIKeyLESRODCRUKKMDT-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.91
Rot. Bonds5

About methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate

methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate (PubChem CID 133451486) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate
PubChem CID133451486
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Namemethyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)CN(c2nnc(Cc3ccccc3)s2)C1
InChIInChI=1S/C22H23N3O2S/c1-27-21(26)19-13-18(17-10-6-3-7-11-17)14-25(15-19)22-24-23-20(28-22)12-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3
InChIKeyLESRODCRUKKMDT-UHFFFAOYSA-N
XLogP3.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122106561
methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate
CID 133438522
methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate
CID 133421842
[4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499216
methyl (3R,5S)-1-[(2-amino-4-pyridinyl)methyl]-5-phenylpiperidine-3-carboxylate
CID 124626203
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 155494838
4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyethyl)piperazin-2-one
CID 75503280
methyl 5-(benzylamino)-1-cyclobutylpiperidine-3-carboxylate
CID 83993878
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 154564563
methyl 5-phenylpiperidine-3-carboxylate;hydrochloride
CID 91798805
methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
CID 124890574
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18141586

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate (CID 133451486) is methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate is COC(=O)C1CC(c2ccccc2)CN(c2nnc(Cc3ccccc3)s2)C1.
What is the InChIKey of methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate?
The InChIKey is LESRODCRUKKMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-27-21(26)19-13-18(17-10-6-3-7-11-17)14-25(15-19)22-24-23-20(28-22)12-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3.
What are the key properties of methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate?
methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 133451486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).