methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate

C22H24N4O4S — CID 43935014

IUPACmethyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCCN(Cc3nc(-c4cccs4)no3)C2)c1
InChIInChI=1S/C22H24N4O4S/c1-14-7-8-15(22(28)29-2)11-17(14)23-21(27)16-5-3-9-26(12-16)13-19-24-20(25-30-19)18-6-4-10-31-18/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,23,27)
InChIKeyHHIVQQSYUGTUDU-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.74
Rot. Bonds6

About methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate

methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 43935014) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID43935014
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namemethyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCCN(Cc3nc(-c4cccs4)no3)C2)c1
InChIInChI=1S/C22H24N4O4S/c1-14-7-8-15(22(28)29-2)11-17(14)23-21(27)16-5-3-9-26(12-16)13-19-24-20(25-30-19)18-6-4-10-31-18/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,23,27)
InChIKeyHHIVQQSYUGTUDU-UHFFFAOYSA-N
XLogP3.74
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate
CID 43931218
N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935194
N-propan-2-yl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43934901
N-(4-carbamoylphenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935123
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935135
N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935071
N-[(2-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43934971
N-(3-pyrrolidin-1-ylpropyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935177
N-cyclopentyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43934906
ethyl (3S)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 42594524
N-cyclohexyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43934907
N-[1-(2,4-dimethylphenyl)ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935210

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate (CID 43935014) is methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C2CCCN(Cc3nc(-c4cccs4)no3)C2)c1.
What is the InChIKey of methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is HHIVQQSYUGTUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-14-7-8-15(22(28)29-2)11-17(14)23-21(27)16-5-3-9-26(12-16)13-19-24-20(25-30-19)18-6-4-10-31-18/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,23,27).
What are the key properties of methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate?
methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 440.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 43935014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).