methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate

C12H18N4O3S — CID 103525672

IUPACmethyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(N)CC2)sc(C(N)=O)c1N
InChIInChI=1S/C12H18N4O3S/c1-19-12(18)7-8(14)9(10(15)17)20-11(7)16-4-2-6(13)3-5-16/h6H,2-5,13-14H2,1H3,(H2,15,17)
InChIKeyUMHPEXXAEGHKDW-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.14
Rot. Bonds3

About methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate

methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate (PubChem CID 103525672) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
PubChem CID103525672
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Namemethyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(N)CC2)sc(C(N)=O)c1N
InChIInChI=1S/C12H18N4O3S/c1-19-12(18)7-8(14)9(10(15)17)20-11(7)16-4-2-6(13)3-5-16/h6H,2-5,13-14H2,1H3,(H2,15,17)
InChIKeyUMHPEXXAEGHKDW-UHFFFAOYSA-N
XLogP0.14
TPSA124.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418422
methyl 4-amino-5-carbamoyl-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103421714
methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
CID 103419338
methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 103421979
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
CID 103525739
ethyl 4-amino-5-carbamoyl-2-(4-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418841
methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525627
methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103419607
methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103507212
methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580
3-amino-5-(4-propan-2-ylpiperidin-1-yl)thiophene-2,4-dicarboxamide
CID 103526786

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate (CID 103525672) is methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate is COC(=O)c1c(N2CCC(N)CC2)sc(C(N)=O)c1N.
What is the InChIKey of methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate?
The InChIKey is UMHPEXXAEGHKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-19-12(18)7-8(14)9(10(15)17)20-11(7)16-4-2-6(13)3-5-16/h6H,2-5,13-14H2,1H3,(H2,15,17).
What are the key properties of methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate?
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate is sourced from PubChem (CID 103525672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).