1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C26H33N3O2S — CID 24719104

IUPAC1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CN1CCc2sccc2C1c1ccccc1)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C26H33N3O2S/c30-24(27-13-6-14-28(17-16-27)26(31)21-9-4-5-10-21)19-29-15-11-23-22(12-18-32-23)25(29)20-7-2-1-3-8-20/h1-3,7-8,12,18,21,25H,4-6,9-11,13-17,19H2
InChIKeyXRRVHXKYRNWJIV-UHFFFAOYSA-N
MW451.64 g/mol
LogP3.95
Rot. Bonds4

About 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 24719104) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID24719104
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CN1CCc2sccc2C1c1ccccc1)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C26H33N3O2S/c30-24(27-13-6-14-28(17-16-27)26(31)21-9-4-5-10-21)19-29-15-11-23-22(12-18-32-23)25(29)20-7-2-1-3-8-20/h1-3,7-8,12,18,21,25H,4-6,9-11,13-17,19H2
InChIKeyXRRVHXKYRNWJIV-UHFFFAOYSA-N
XLogP3.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone with MolForge

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Related Compounds

3-cyclopentyl-1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 24719102
1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one
CID 98396545
1-morpholin-4-yl-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 26377272
ethyl 4-oxo-4-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butanoate
CID 93003497
2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40927608
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 46074748
1-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one
CID 46074783
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003406
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
1-(azocan-1-yl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9129368
3-cyclopentyl-1-[2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazin-1-yl]propan-1-one
CID 24719134
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 46074944

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 24719104) is 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is O=C(CN1CCc2sccc2C1c1ccccc1)N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is XRRVHXKYRNWJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c30-24(27-13-6-14-28(17-16-27)26(31)21-9-4-5-10-21)19-29-15-11-23-22(12-18-32-23)25(29)20-7-2-1-3-8-20/h1-3,7-8,12,18,21,25H,4-6,9-11,13-17,19H2.
What are the key properties of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 451.64 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 24719104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).