methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

C17H21N3O3S — CID 2569947

IUPACmethyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIInChI=1S/C17H21N3O3S/c1-23-17(22)11-5-7-20(8-6-11)10-15(21)19-16-13(9-18)12-3-2-4-14(12)24-16/h11H,2-8,10H2,1H3,(H,19,21)
InChIKeyQGJVCAREGYTPTN-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.93
Rot. Bonds4

About methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 2569947) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID2569947
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIInChI=1S/C17H21N3O3S/c1-23-17(22)11-5-7-20(8-6-11)10-15(21)19-16-13(9-18)12-3-2-4-14(12)24-16/h11H,2-8,10H2,1H3,(H,19,21)
InChIKeyQGJVCAREGYTPTN-UHFFFAOYSA-N
XLogP1.93
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-piperidin-1-ylacetamide
CID 705148
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 730298
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N'-[3-(morpholin-4-yl)propyl]ethanediamide
CID 8031105
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 727674
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide
CID 2997581
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 706805
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2,6-dimethylpiperidino)acetamide
CID 24178286
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-morpholin-4-ylpropanamide
CID 24588596
2-(1-azepanyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1594560
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17564008
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 24589036
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
CID 24683967

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (CID 2569947) is methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1.
What is the InChIKey of methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is QGJVCAREGYTPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-23-17(22)11-5-7-20(8-6-11)10-15(21)19-16-13(9-18)12-3-2-4-14(12)24-16/h11H,2-8,10H2,1H3,(H,19,21).
What are the key properties of methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 2569947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).