methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate

C21H25N3O4S — CID 55849627

IUPACmethyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H25N3O4S/c1-14-5-3-4-6-16(14)20(26)22-15-7-10-24(11-8-15)13-18(25)23-17-9-12-29-19(17)21(27)28-2/h3-6,9,12,15H,7-8,10-11,13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyPPOUZOHJAAVVLN-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.68
Rot. Bonds6

About methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 55849627) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID55849627
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Namemethyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H25N3O4S/c1-14-5-3-4-6-16(14)20(26)22-15-7-10-24(11-8-15)13-18(25)23-17-9-12-29-19(17)21(27)28-2/h3-6,9,12,15H,7-8,10-11,13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyPPOUZOHJAAVVLN-UHFFFAOYSA-N
XLogP2.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 43556558
methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 115300730
N-[1-[2-(2-ethoxyanilino)-2-oxoethyl]piperidin-4-yl]-2-methylbenzamide
CID 3220803
methyl 3-[[2-(3-hydroxyazetidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55173040
N-[1-[2-(dicyclopropylmethylamino)-2-oxoethyl]piperidin-4-yl]-2-methylbenzamide
CID 87017011
methyl 4-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 75400277
methyl 3-[[2-(cyclopropylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703682
methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 36845967
methyl 3-[[2-[(3R)-3-methylpiperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 104975578
N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]-2-methylbenzamide
CID 1445052
methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
CID 90085065
ethyl 1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 24565121

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 55849627) is methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1.
What is the InChIKey of methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is PPOUZOHJAAVVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14-5-3-4-6-16(14)20(26)22-15-7-10-24(11-8-15)13-18(25)23-17-9-12-29-19(17)21(27)28-2/h3-6,9,12,15H,7-8,10-11,13H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55849627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).