propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate

C24H34N2O3S — CID 54476294

IUPACpropyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)Nc1ccc2scc(C3CCN(CC(C)C)CC3)c2c1
InChIInChI=1S/C24H34N2O3S/c1-4-13-29-24(28)8-7-23(27)25-19-5-6-22-20(14-19)21(16-30-22)18-9-11-26(12-10-18)15-17(2)3/h5-6,14,16-18H,4,7-13,15H2,1-3H3,(H,25,27)
InChIKeyXLUVINBUWRJSFN-UHFFFAOYSA-N
MW430.61 g/mol
LogP5.41
Rot. Bonds9

About propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate

propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate (PubChem CID 54476294) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate
PubChem CID54476294
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Namepropyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)Nc1ccc2scc(C3CCN(CC(C)C)CC3)c2c1
InChIInChI=1S/C24H34N2O3S/c1-4-13-29-24(28)8-7-23(27)25-19-5-6-22-20(14-19)21(16-30-22)18-9-11-26(12-10-18)15-17(2)3/h5-6,14,16-18H,4,7-13,15H2,1-3H3,(H,25,27)
InChIKeyXLUVINBUWRJSFN-UHFFFAOYSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate
CID 19064588
2-ethyl-N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]benzamide
CID 19064722
2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
CID 57251164
N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide
CID 19064706
3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide
CID 54375494
pent-3-enyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
CID 67675621
3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile
CID 18797476
ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54837939
N-[3-[[4-(6-chloro-1-benzothiophen-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]acetamide
CID 23504859
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
2-methyl-N-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]propanamide
CID 19064672
N-(4-chlorophenyl)-3-[4-(2-methylpropyl)piperazin-1-yl]propanamide
CID 60503579

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate (CID 54476294) is propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate is CCCOC(=O)CCC(=O)Nc1ccc2scc(C3CCN(CC(C)C)CC3)c2c1.
What is the InChIKey of propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate?
The InChIKey is XLUVINBUWRJSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-4-13-29-24(28)8-7-23(27)25-19-5-6-22-20(14-19)21(16-30-22)18-9-11-26(12-10-18)15-17(2)3/h5-6,14,16-18H,4,7-13,15H2,1-3H3,(H,25,27).
What are the key properties of propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate?
propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate has a molecular weight of 430.61 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 54476294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).