1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C29H33N3O2S — CID 99730973

IUPAC1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3ccc(C)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C29H33N3O2S/c1-20-4-8-23(9-5-20)28-25-13-17-35-26(25)12-14-31(28)19-27(33)30-15-16-32(22(3)18-30)29(34)24-10-6-21(2)7-11-24/h4-11,13,17,22,28H,12,14-16,18-19H2,1-3H3/t22-,28+/m0/s1
InChIKeyLPEJPJMUSSTXMG-RBISFHTESA-N
MW487.67 g/mol
LogP4.69
Rot. Bonds4

About 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 99730973) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID99730973
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3ccc(C)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C29H33N3O2S/c1-20-4-8-23(9-5-20)28-25-13-17-35-26(25)12-14-31(28)19-27(33)30-15-16-32(22(3)18-30)29(34)24-10-6-21(2)7-11-24/h4-11,13,17,22,28H,12,14-16,18-19H2,1-3H3/t22-,28+/m0/s1
InChIKeyLPEJPJMUSSTXMG-RBISFHTESA-N
XLogP4.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone 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-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078155
1-[4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078146
2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one
CID 93008012
1-[(3S)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98342572
1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078128
1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 93008042
1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 42876109
1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129423250
1-[(3S)-4-(4-butoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98419148
2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 98637865
2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 46078177
2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 99728937

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 99730973) is 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3ccc(C)cc3)C[C@@H]2C)cc1.
What is the InChIKey of 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is LPEJPJMUSSTXMG-RBISFHTESA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-20-4-8-23(9-5-20)28-25-13-17-35-26(25)12-14-31(28)19-27(33)30-15-16-32(22(3)18-30)29(34)24-10-6-21(2)7-11-24/h4-11,13,17,22,28H,12,14-16,18-19H2,1-3H3/t22-,28+/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 487.67 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 99730973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).