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

C26H33FN4O2S — CID 75270928

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1
InChIInChI=1S/C26H33FN4O2S/c27-21-9-5-4-8-19(21)20-16-34-23-22(20)29-26(30-25(23)33)31-14-11-18(12-15-31)24(32)28-13-10-17-6-2-1-3-7-17/h4-6,8-9,16,18,22-23,26,29H,1-3,7,10-15H2,(H,28,32)(H,30,33)
InChIKeyNBKOGZHHEBWNLJ-UHFFFAOYSA-N
MW484.64 g/mol
LogP3.37
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 75270928) has the molecular formula C26H33FN4O2S and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID75270928
Molecular FormulaC26H33FN4O2S
Molecular Weight484.64 g/mol
Exact Mass484.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1
InChIInChI=1S/C26H33FN4O2S/c27-21-9-5-4-8-19(21)20-16-34-23-22(20)29-26(30-25(23)33)31-14-11-18(12-15-31)24(32)28-13-10-17-6-2-1-3-7-17/h4-6,8-9,16,18,22-23,26,29H,1-3,7,10-15H2,(H,28,32)(H,30,33)
InChIKeyNBKOGZHHEBWNLJ-UHFFFAOYSA-N
XLogP3.37
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 75270940
N-cyclooctyl-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 75270927
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46684610
N-[2-(cyclohexen-1-yl)ethyl]thiane-4-carboxamide
CID 110849147
1-(cyclobutanecarbonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 113003190
1-(2-amino-2-oxoethyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 16909150
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 75414050
N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025322
N-[2-(cyclohexen-1-yl)ethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115074
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(2-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146362
N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 50771431
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 20964283

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 75270928) is N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is O=C(NCCC1=CCCCC1)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is NBKOGZHHEBWNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2S/c27-21-9-5-4-8-19(21)20-16-34-23-22(20)29-26(30-25(23)33)31-14-11-18(12-15-31)24(32)28-13-10-17-6-2-1-3-7-17/h4-6,8-9,16,18,22-23,26,29H,1-3,7,10-15H2,(H,28,32)(H,30,33).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 75270928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).