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

C19H25N3O3S — CID 24588636

IUPACethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIInChI=1S/C19H25N3O3S/c1-2-25-19(24)13-6-9-22(10-7-13)11-8-17(23)21-18-15(12-20)14-4-3-5-16(14)26-18/h13H,2-11H2,1H3,(H,21,23)
InChIKeyGROCBTXCEKCFBK-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.71
Rot. Bonds6

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

ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate (PubChem CID 24588636) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate
PubChem CID24588636
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nameethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIInChI=1S/C19H25N3O3S/c1-2-25-19(24)13-6-9-22(10-7-13)11-8-17(23)21-18-15(12-20)14-4-3-5-16(14)26-18/h13H,2-11H2,1H3,(H,21,23)
InChIKeyGROCBTXCEKCFBK-UHFFFAOYSA-N
XLogP2.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]-N-cyclopropylpiperidine-4-carboxamide
CID 55916765
ethyl 1-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-4-carboxylate
CID 8931170
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide
CID 56526746
ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986378
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid
CID 45042536
ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 8532486
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 78827690
3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 7998586
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanamide
CID 24589097
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24589352

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate (CID 24588636) is ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1.
What is the InChIKey of ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate?
The InChIKey is GROCBTXCEKCFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-2-25-19(24)13-6-9-22(10-7-13)11-8-17(23)21-18-15(12-20)14-4-3-5-16(14)26-18/h13H,2-11H2,1H3,(H,21,23).
What are the key properties of ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate?
ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate is sourced from PubChem (CID 24588636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).