1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

C29H33N3O3S — CID 46078370

IUPAC1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCC1CN(C(=O)CCN2CCc3sccc3C2c2ccccc2)CCN1C(=O)COc1ccccc1
InChIInChI=1S/C29H33N3O3S/c1-22-20-31(17-18-32(22)28(34)21-35-24-10-6-3-7-11-24)27(33)13-16-30-15-12-26-25(14-19-36-26)29(30)23-8-4-2-5-9-23/h2-11,14,19,22,29H,12-13,15-18,20-21H2,1H3
InChIKeyYFQPOHYQGKSLAW-UHFFFAOYSA-N
MW503.67 g/mol
LogP4.22
Rot. Bonds7

About 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 46078370) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
PubChem CID46078370
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCC1CN(C(=O)CCN2CCc3sccc3C2c2ccccc2)CCN1C(=O)COc1ccccc1
InChIInChI=1S/C29H33N3O3S/c1-22-20-31(17-18-32(22)28(34)21-35-24-10-6-3-7-11-24)27(33)13-16-30-15-12-26-25(14-19-36-26)29(30)23-8-4-2-5-9-23/h2-11,14,19,22,29H,12-13,15-18,20-21H2,1H3
InChIKeyYFQPOHYQGKSLAW-UHFFFAOYSA-N
XLogP4.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one 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

1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98637802
1-(3-methyl-4-propanoylpiperazin-1-yl)-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876165
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 46078345
1-[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 42876223
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 98637661
1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 46078377
1-[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129424443
1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008322
1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008338
3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
CID 46078421
1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 46078359
ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
CID 129446790

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 46078370) is 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is CC1CN(C(=O)CCN2CCc3sccc3C2c2ccccc2)CCN1C(=O)COc1ccccc1.
What is the InChIKey of 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The InChIKey is YFQPOHYQGKSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-22-20-31(17-18-32(22)28(34)21-35-24-10-6-3-7-11-24)27(33)13-16-30-15-12-26-25(14-19-36-26)29(30)23-8-4-2-5-9-23/h2-11,14,19,22,29H,12-13,15-18,20-21H2,1H3.
What are the key properties of 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 503.67 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 46078370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).