1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide

C27H27FN4O2S — CID 135631049

IUPAC1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1
InChIInChI=1S/C27H27FN4O2S/c28-22-11-5-4-10-20(22)21-17-35-24-23(21)30-27(31-26(24)34)32-15-12-19(13-16-32)25(33)29-14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19H,6,9,12-16H2,(H,29,33)(H,30,31,34)
InChIKeyWNFOGYAUGWDIMU-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.76
Rot. Bonds7

About 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide

1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide (PubChem CID 135631049) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
PubChem CID135631049
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1
InChIInChI=1S/C27H27FN4O2S/c28-22-11-5-4-10-20(22)21-17-35-24-23(21)30-27(31-26(24)34)32-15-12-19(13-16-32)25(33)29-14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19H,6,9,12-16H2,(H,29,33)(H,30,31,34)
InChIKeyWNFOGYAUGWDIMU-UHFFFAOYSA-N
XLogP4.76
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 135631022
N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 135631036
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 135631056
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 135631034
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 136865146
(3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 136897031
N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 135631078
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 135631065
1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 135631106
1-benzyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 46773938
N-(3-phenylpropyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-4-carboxamide
CID 53129966
4-N-(2-fluorophenyl)-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109149531

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide (CID 135631049) is 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide is O=C(NCCCc1ccccc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
The InChIKey is WNFOGYAUGWDIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c28-22-11-5-4-10-20(22)21-17-35-24-23(21)30-27(31-26(24)34)32-15-12-19(13-16-32)25(33)29-14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19H,6,9,12-16H2,(H,29,33)(H,30,31,34).
What are the key properties of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide?
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 135631049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).