methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate

C21H26N2O3S — CID 55708682

IUPACmethyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc(CN3CCCCC3C)cc2)s1
InChIInChI=1S/C21H26N2O3S/c1-15-5-3-4-12-23(15)14-17-8-6-16(7-9-17)13-22-20(24)18-10-11-19(27-18)21(25)26-2/h6-11,15H,3-5,12-14H2,1-2H3,(H,22,24)
InChIKeyIRZRPRQTXFGENG-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.84
Rot. Bonds6

About methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate

methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate (PubChem CID 55708682) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
PubChem CID55708682
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namemethyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc(CN3CCCCC3C)cc2)s1
InChIInChI=1S/C21H26N2O3S/c1-15-5-3-4-12-23(15)14-17-8-6-16(7-9-17)13-22-20(24)18-10-11-19(27-18)21(25)26-2/h6-11,15H,3-5,12-14H2,1-2H3,(H,22,24)
InChIKeyIRZRPRQTXFGENG-UHFFFAOYSA-N
XLogP3.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
CID 47057132
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 86990672
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
1-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86990673
2-(3-methoxyphenyl)-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 42961567
5-acetyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 8546646
2,4-difluoro-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55708339
3-(4-methoxyphenoxy)-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 47035396
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 75880230
N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 46475812
methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate
CID 51957643
N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119845294

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate (CID 55708682) is methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)NCc2ccc(CN3CCCCC3C)cc2)s1.
What is the InChIKey of methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate?
The InChIKey is IRZRPRQTXFGENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-5-3-4-12-23(15)14-17-8-6-16(7-9-17)13-22-20(24)18-10-11-19(27-18)21(25)26-2/h6-11,15H,3-5,12-14H2,1-2H3,(H,22,24).
What are the key properties of methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate?
methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 55708682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).