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

C27H32N4O2S — CID 75271003

IUPAC1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1
InChIInChI=1S/C27H32N4O2S/c32-25(28-15-7-11-19-9-3-1-4-10-19)21-14-8-16-31(17-21)27-29-23-22(20-12-5-2-6-13-20)18-34-24(23)26(33)30-27/h1-6,9-10,12-13,18,21,23-24,27,29H,7-8,11,14-17H2,(H,28,32)(H,30,33)
InChIKeyFHEYJUFJKZWCLC-UHFFFAOYSA-N
MW476.65 g/mol
LogP2.98
Rot. Bonds7

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

1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide (PubChem CID 75271003) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
PubChem CID75271003
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1
InChIInChI=1S/C27H32N4O2S/c32-25(28-15-7-11-19-9-3-1-4-10-19)21-14-8-16-31(17-21)27-29-23-22(20-12-5-2-6-13-20)18-34-24(23)26(33)30-27/h1-6,9-10,12-13,18,21,23-24,27,29H,7-8,11,14-17H2,(H,28,32)(H,30,33)
InChIKeyFHEYJUFJKZWCLC-UHFFFAOYSA-N
XLogP2.98
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 75271013
N-(2,3-dihydro-1H-inden-1-yl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 75271011
1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-prop-2-enylpiperidine-3-carboxamide
CID 75271121
N-(4-methylcyclohexyl)-1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 75271126
(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
(3S)-1-(2-chlorobenzoyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 94082332
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95070038
(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92678856
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
1-(naphthalene-1-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 55430075
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
N-(3-aminopropyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56876392

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide (CID 75271003) is 1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide is O=C(NCCCc1ccccc1)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1.
What is the InChIKey of 1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The InChIKey is FHEYJUFJKZWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c32-25(28-15-7-11-19-9-3-1-4-10-19)21-14-8-16-31(17-21)27-29-23-22(20-12-5-2-6-13-20)18-34-24(23)26(33)30-27/h1-6,9-10,12-13,18,21,23-24,27,29H,7-8,11,14-17H2,(H,28,32)(H,30,33).
What are the key properties of 1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 75271003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).