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

C29H32FN3O2S — CID 46078377

IUPAC1-[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
SMILESCC1CN(C(=O)CCN2CCc3sccc3C2c2ccccc2)CCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C29H32FN3O2S/c1-21-20-32(16-17-33(21)28(35)19-22-7-9-24(30)10-8-22)27(34)12-15-31-14-11-26-25(13-18-36-26)29(31)23-5-3-2-4-6-23/h2-10,13,18,21,29H,11-12,14-17,19-20H2,1H3
InChIKeyQBCOHNWRCKPACX-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.53
Rot. Bonds6

About 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

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 (PubChem CID 46078377) has the molecular formula C29H32FN3O2S and a molecular weight of 505.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID46078377
Molecular FormulaC29H32FN3O2S
Molecular Weight505.66 g/mol
Exact Mass505.22
IUPAC Name1-[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
SMILESCC1CN(C(=O)CCN2CCc3sccc3C2c2ccccc2)CCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C29H32FN3O2S/c1-21-20-32(16-17-33(21)28(35)19-22-7-9-24(30)10-8-22)27(34)12-15-31-14-11-26-25(13-18-36-26)29(31)23-5-3-2-4-6-23/h2-10,13,18,21,29H,11-12,14-17,19-20H2,1H3
InChIKeyQBCOHNWRCKPACX-UHFFFAOYSA-N
XLogP4.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008308
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-(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-[(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-[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
2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone
CID 93008130
1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876178
1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008685
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(C(=O)CCN2CCc3sccc3C2c2ccccc2)CCN1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is QBCOHNWRCKPACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2S/c1-21-20-32(16-17-33(21)28(35)19-22-7-9-24(30)10-8-22)27(34)12-15-31-14-11-26-25(13-18-36-26)29(31)23-5-3-2-4-6-23/h2-10,13,18,21,29H,11-12,14-17,19-20H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 505.66 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46078377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).