methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate

C21H22N2O6S — CID 1131028

IUPACmethyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)N2CCCCC2)c1C
InChIInChI=1S/C21H22N2O6S/c1-12-16(21(26)27-2)19(30-17(12)20(25)23-8-4-3-5-9-23)22-18(24)13-6-7-14-15(10-13)29-11-28-14/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,24)
InChIKeyQXOUQZYVEJKLFG-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate

methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate (PubChem CID 1131028) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
PubChem CID1131028
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Namemethyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)N2CCCCC2)c1C
InChIInChI=1S/C21H22N2O6S/c1-12-16(21(26)27-2)19(30-17(12)20(25)23-8-4-3-5-9-23)22-18(24)13-6-7-14-15(10-13)29-11-28-14/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,24)
InChIKeyQXOUQZYVEJKLFG-UHFFFAOYSA-N
XLogP3.45
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131159
methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061330
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063855
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131033
methyl 4-methyl-5-(piperidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1131623
methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 648943
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
6-O-ethyl 3-O-methyl 2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 40959593
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate (CID 1131028) is methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)N2CCCCC2)c1C.
What is the InChIKey of methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate?
The InChIKey is QXOUQZYVEJKLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-12-16(21(26)27-2)19(30-17(12)20(25)23-8-4-3-5-9-23)22-18(24)13-6-7-14-15(10-13)29-11-28-14/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate?
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate is sourced from PubChem (CID 1131028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).