methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H30N4O4S — CID 38140243

IUPACmethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(Cc3nc(-c4cccc(C)c4)no3)CC2)sc2c1CCCC2
InChIInChI=1S/C26H30N4O4S/c1-16-6-5-7-18(14-16)23-27-21(34-29-23)15-30-12-10-17(11-13-30)24(31)28-25-22(26(32)33-2)19-8-3-4-9-20(19)35-25/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,28,31)
InChIKeyZIUGGSMADJSXDR-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.62
Rot. Bonds6

About methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 38140243) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID38140243
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Namemethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(Cc3nc(-c4cccc(C)c4)no3)CC2)sc2c1CCCC2
InChIInChI=1S/C26H30N4O4S/c1-16-6-5-7-18(14-16)23-27-21(34-29-23)15-30-12-10-17(11-13-30)24(31)28-25-22(26(32)33-2)19-8-3-4-9-20(19)35-25/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,28,31)
InChIKeyZIUGGSMADJSXDR-UHFFFAOYSA-N
XLogP4.62
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43931256
ethyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43931255
N-(2-methoxy-5-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139878
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 38139651
N-[(2-methylphenyl)methyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139803
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 38139524
N-[4-(cyanomethyl)phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139916
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 38139465
dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43927208
N-(3-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38141561
N-[3-(azepan-1-yl)propyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140624
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
CID 38140368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 38140243) is methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCN(Cc3nc(-c4cccc(C)c4)no3)CC2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZIUGGSMADJSXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-16-6-5-7-18(14-16)23-27-21(34-29-23)15-30-12-10-17(11-13-30)24(31)28-25-22(26(32)33-2)19-8-3-4-9-20(19)35-25/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,28,31).
What are the key properties of methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 38140243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).