4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

C29H28N2O3S — CID 45268058

IUPAC4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4s3)CC2CCc2ccccc2)cc1
InChIInChI=1S/C29H28N2O3S/c1-34-25-15-12-22(13-16-25)18-31-24(14-11-21-7-3-2-4-8-21)19-30(20-28(31)32)29(33)27-17-23-9-5-6-10-26(23)35-27/h2-10,12-13,15-17,24H,11,14,18-20H2,1H3
InChIKeyYCOKNBKGMBFVCL-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.40
Rot. Bonds7

About 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 45268058) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID45268058
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Name4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4s3)CC2CCc2ccccc2)cc1
InChIInChI=1S/C29H28N2O3S/c1-34-25-15-12-22(13-16-25)18-31-24(14-11-21-7-3-2-4-8-21)19-30(20-28(31)32)29(33)27-17-23-9-5-6-10-26(23)35-27/h2-10,12-13,15-17,24H,11,14,18-20H2,1H3
InChIKeyYCOKNBKGMBFVCL-UHFFFAOYSA-N
XLogP5.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-((S)-1-((S)-1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-ylamino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide
CID 10120078
6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23627060
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24818172
2-N-hydroxy-5-N-[(4-methoxyphenyl)methyl]-1-benzothiophene-2,5-dicarboxamide
CID 11439694
N-benzyl-5-(4-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934185
2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 68269762
[4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2671442
N2,N2-di(4-methoxybenzyl)thiophene-2-carboxamide
CID 2741087
4-ethyl-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methylthiophene-2-carboxamide
CID 25162675
5-ethyl-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25162735
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25162902
N-(4-(4-((2-methoxyphenyl)(phenyl)methyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 44436737

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 45268058) is 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is COc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4s3)CC2CCc2ccccc2)cc1.
What is the InChIKey of 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is YCOKNBKGMBFVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-34-25-15-12-22(13-16-25)18-31-24(14-11-21-7-3-2-4-8-21)19-30(20-28(31)32)29(33)27-17-23-9-5-6-10-26(23)35-27/h2-10,12-13,15-17,24H,11,14,18-20H2,1H3.
What are the key properties of 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 484.62 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 45268058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).