ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C21H25N3O6S — CID 43054937

IUPACethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(C(=O)c3ccoc3)C2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H25N3O6S/c1-4-30-21(28)15-12(2)16(18(26)22-3)31-19(15)23-17(25)13-6-5-8-24(10-13)20(27)14-7-9-29-11-14/h7,9,11,13H,4-6,8,10H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyLWRAKXBOXDQLCN-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.68
Rot. Bonds6

About ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 43054937) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID43054937
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Nameethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(C(=O)c3ccoc3)C2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H25N3O6S/c1-4-30-21(28)15-12(2)16(18(26)22-3)31-19(15)23-17(25)13-6-5-8-24(10-13)20(27)14-7-9-29-11-14/h7,9,11,13H,4-6,8,10H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyLWRAKXBOXDQLCN-UHFFFAOYSA-N
XLogP2.68
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 17064171
ethyl 3-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]benzoate
CID 46604295
1-(furan-3-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 46577074
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3R)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 51933699
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 51933700
ethyl 3-[[1-(furan-3-carbonyl)piperidin-4-yl]carbamoyl]piperidine-1-carboxylate
CID 43057335
(3S)-N-ethyl-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 30830527
ethyl 5-[[1-(furan-3-carbonyl)piperidine-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 134060480
methyl 4-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]benzoate
CID 46568061
ethyl 1-[3-[[(3R)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]phenyl]pyrazole-3-carboxylate
CID 39014081
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2682198
ethyl 2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133990

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 43054937) is ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCCN(C(=O)c3ccoc3)C2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is LWRAKXBOXDQLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-4-30-21(28)15-12(2)16(18(26)22-3)31-19(15)23-17(25)13-6-5-8-24(10-13)20(27)14-7-9-29-11-14/h7,9,11,13H,4-6,8,10H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 43054937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).