2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide

C22H27N3O2S — CID 46511883

IUPAC2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
SMILESCC1CCc2sc(C(=O)N3CCN(CC(=O)Nc4ccccc4)CC3)cc2C1
InChIInChI=1S/C22H27N3O2S/c1-16-7-8-19-17(13-16)14-20(28-19)22(27)25-11-9-24(10-12-25)15-21(26)23-18-5-3-2-4-6-18/h2-6,14,16H,7-13,15H2,1H3,(H,23,26)
InChIKeyBKOQETQKAVDNLJ-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.27
Rot. Bonds4

About 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide

2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide (PubChem CID 46511883) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
PubChem CID46511883
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
SMILESCC1CCc2sc(C(=O)N3CCN(CC(=O)Nc4ccccc4)CC3)cc2C1
InChIInChI=1S/C22H27N3O2S/c1-16-7-8-19-17(13-16)14-20(28-19)22(27)25-11-9-24(10-12-25)15-21(26)23-18-5-3-2-4-6-18/h2-6,14,16H,7-13,15H2,1H3,(H,23,26)
InChIKeyBKOQETQKAVDNLJ-UHFFFAOYSA-N
XLogP3.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
[4-(benzenesulfonyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 9368666
[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226422
[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181332
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271
2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 36817650
2-[4-(4-ethyl-5-propylthiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 39155556
2-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 30292798
2-cyclopentyl-1-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43057752

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide (CID 46511883) is 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide is CC1CCc2sc(C(=O)N3CCN(CC(=O)Nc4ccccc4)CC3)cc2C1.
What is the InChIKey of 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide?
The InChIKey is BKOQETQKAVDNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-16-7-8-19-17(13-16)14-20(28-19)22(27)25-11-9-24(10-12-25)15-21(26)23-18-5-3-2-4-6-18/h2-6,14,16H,7-13,15H2,1H3,(H,23,26).
What are the key properties of 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide?
2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide has a molecular weight of 397.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 46511883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).