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

C24H34N2O3S — CID 19064588

IUPACpropyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate
SMILESCCCOC(=O)C(C)C(=O)Nc1ccc2scc(C3CCN(CC(C)C)CC3)c2c1
InChIInChI=1S/C24H34N2O3S/c1-5-12-29-24(28)17(4)23(27)25-19-6-7-22-20(13-19)21(15-30-22)18-8-10-26(11-9-18)14-16(2)3/h6-7,13,15-18H,5,8-12,14H2,1-4H3,(H,25,27)
InChIKeyVTTSXEDYZVSQLG-UHFFFAOYSA-N
MW430.61 g/mol
LogP5.26
Rot. Bonds8

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

propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate (PubChem CID 19064588) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namepropyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate
PubChem CID19064588
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Namepropyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate
SMILESCCCOC(=O)C(C)C(=O)Nc1ccc2scc(C3CCN(CC(C)C)CC3)c2c1
InChIInChI=1S/C24H34N2O3S/c1-5-12-29-24(28)17(4)23(27)25-19-6-7-22-20(13-19)21(15-30-22)18-8-10-26(11-9-18)14-16(2)3/h6-7,13,15-18H,5,8-12,14H2,1-4H3,(H,25,27)
InChIKeyVTTSXEDYZVSQLG-UHFFFAOYSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate
CID 54476294
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-tert-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-propoxybenzamide
CID 19064626
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
2-methyl-N-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]propanamide
CID 19064672
1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid
CID 19064560
ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 11740879
3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile
CID 18797476
N-(3,4-dipropoxyphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 55695184

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate?
The IUPAC name of propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate (CID 19064588) is propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate.
What is the SMILES notation for propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate?
The canonical SMILES for propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate is CCCOC(=O)C(C)C(=O)Nc1ccc2scc(C3CCN(CC(C)C)CC3)c2c1.
What is the InChIKey of propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate?
The InChIKey is VTTSXEDYZVSQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-5-12-29-24(28)17(4)23(27)25-19-6-7-22-20(13-19)21(15-30-22)18-8-10-26(11-9-18)14-16(2)3/h6-7,13,15-18H,5,8-12,14H2,1-4H3,(H,25,27).
What are the key properties of propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate?
propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate has a molecular weight of 430.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 19064588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).