1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C29H32FN3O2S — CID 93008196

IUPAC1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1
InChIInChI=1S/C29H32FN3O2S/c1-3-21-7-9-22(10-8-21)29(35)33-15-14-31(18-20(33)2)27(34)19-32-13-11-26-25(12-16-36-26)28(32)23-5-4-6-24(30)17-23/h4-10,12,16-17,20,28H,3,11,13-15,18-19H2,1-2H3/t20-,28+/m1/s1
InChIKeyIICSMAGUXYMNIK-NGOKVRLYSA-N
MW505.66 g/mol
LogP4.77
Rot. Bonds5

About 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93008196) has the molecular formula C29H32FN3O2S and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID93008196
Molecular FormulaC29H32FN3O2S
Molecular Weight505.66 g/mol
Exact Mass505.22
IUPAC Name1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1
InChIInChI=1S/C29H32FN3O2S/c1-3-21-7-9-22(10-8-21)29(35)33-15-14-31(18-20(33)2)27(34)19-32-13-11-26-25(12-16-36-26)28(32)23-5-4-6-24(30)17-23/h4-10,12,16-17,20,28H,3,11,13-15,18-19H2,1-2H3/t20-,28+/m1/s1
InChIKeyIICSMAGUXYMNIK-NGOKVRLYSA-N
XLogP4.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008150
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
CID 129422938
2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone
CID 93008192
1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98372031
3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46078601
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-[(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
(2R)-4-[2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 98637873
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003781
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003780
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 46074929
(2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide
CID 98437529

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93008196) is 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1.
What is the InChIKey of 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is IICSMAGUXYMNIK-NGOKVRLYSA-N. The full InChI is InChI=1S/C29H32FN3O2S/c1-3-21-7-9-22(10-8-21)29(35)33-15-14-31(18-20(33)2)27(34)19-32-13-11-26-25(12-16-36-26)28(32)23-5-4-6-24(30)17-23/h4-10,12,16-17,20,28H,3,11,13-15,18-19H2,1-2H3/t20-,28+/m1/s1.
What are the key properties of 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 505.66 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93008196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).