1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one

C24H31N3O2S — CID 42876184

IUPAC1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)C(C)N2CCc3sccc3C2c2ccccc2)CC1
InChIInChI=1S/C24H31N3O2S/c1-3-7-22(28)25-13-15-26(16-14-25)24(29)18(2)27-12-10-21-20(11-17-30-21)23(27)19-8-5-4-6-9-19/h4-6,8-9,11,17-18,23H,3,7,10,12-16H2,1-2H3
InChIKeySOJPXUZADOBCHQ-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.56
Rot. Bonds5

About 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one

1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one (PubChem CID 42876184) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one
PubChem CID42876184
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)C(C)N2CCc3sccc3C2c2ccccc2)CC1
InChIInChI=1S/C24H31N3O2S/c1-3-7-22(28)25-13-15-26(16-14-25)24(29)18(2)27-12-10-21-20(11-17-30-21)23(27)19-8-5-4-6-9-19/h4-6,8-9,11,17-18,23H,3,7,10,12-16H2,1-2H3
InChIKeySOJPXUZADOBCHQ-UHFFFAOYSA-N
XLogP3.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 129427484
2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one
CID 42876212
1-[4-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]pentan-1-one
CID 42876278
1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
CID 129427428
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one
CID 42876279
(2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008362
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876317
ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 129427265
(2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008538
(2S)-1-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 129427700
(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 98637912
(2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98637972

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one (CID 42876184) is 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)C(C)N2CCc3sccc3C2c2ccccc2)CC1.
What is the InChIKey of 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one?
The InChIKey is SOJPXUZADOBCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-3-7-22(28)25-13-15-26(16-14-25)24(29)18(2)27-12-10-21-20(11-17-30-21)23(27)19-8-5-4-6-9-19/h4-6,8-9,11,17-18,23H,3,7,10,12-16H2,1-2H3.
What are the key properties of 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one?
1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one has a molecular weight of 425.60 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 42876184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).