4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide

C27H29FN4O2S — CID 46074961

IUPAC4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)CN3CCc4sccc4C3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C27H29FN4O2S/c1-19-5-7-22(8-6-19)29-27(34)31-14-12-30(13-15-31)25(33)18-32-11-9-24-23(10-16-35-24)26(32)20-3-2-4-21(28)17-20/h2-8,10,16-17,26H,9,11-15,18H2,1H3,(H,29,34)
InChIKeyOBBARTUNFUEDAU-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.52
Rot. Bonds4

About 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 46074961) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID46074961
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC Name4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)CN3CCc4sccc4C3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C27H29FN4O2S/c1-19-5-7-22(8-6-19)29-27(34)31-14-12-30(13-15-31)25(33)18-32-11-9-24-23(10-16-35-24)26(32)20-3-2-4-21(28)17-20/h2-8,10,16-17,26H,9,11-15,18H2,1H3,(H,29,34)
InChIKeyOBBARTUNFUEDAU-UHFFFAOYSA-N
XLogP4.52
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
CID 46074976
N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
CID 93003875
4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 46074968
ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
CID 42685260
2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 93003804
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074870
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-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
CID 93003765
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
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 42873415
(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
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
CID 46168012

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 46074961) is 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C(=O)CN3CCc4sccc4C3c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is OBBARTUNFUEDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c1-19-5-7-22(8-6-19)29-27(34)31-14-12-30(13-15-31)25(33)18-32-11-9-24-23(10-16-35-24)26(32)20-3-2-4-21(28)17-20/h2-8,10,16-17,26H,9,11-15,18H2,1H3,(H,29,34).
What are the key properties of 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46074961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).