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

C26H35FN4O2S — CID 75270927

IUPACN-cyclooctyl-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCCCCCC1)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1
InChIInChI=1S/C26H35FN4O2S/c27-21-11-7-6-10-19(21)20-16-34-23-22(20)29-26(30-25(23)33)31-14-12-17(13-15-31)24(32)28-18-8-4-2-1-3-5-9-18/h6-7,10-11,16-18,22-23,26,29H,1-5,8-9,12-15H2,(H,28,32)(H,30,33)
InChIKeyPJXQMYRYBXFIBE-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.59
Rot. Bonds4

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

N-cyclooctyl-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 75270927) has the molecular formula C26H35FN4O2S and a molecular weight of 486.66 g/mol. Its IUPAC name is N-cyclooctyl-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-cyclooctyl-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID75270927
Molecular FormulaC26H35FN4O2S
Molecular Weight486.66 g/mol
Exact Mass486.25
IUPAC NameN-cyclooctyl-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCCCCCC1)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1
InChIInChI=1S/C26H35FN4O2S/c27-21-11-7-6-10-19(21)20-16-34-23-22(20)29-26(30-25(23)33)31-14-12-17(13-15-31)24(32)28-18-8-4-2-1-3-5-9-18/h6-7,10-11,16-18,22-23,26,29H,1-5,8-9,12-15H2,(H,28,32)(H,30,33)
InChIKeyPJXQMYRYBXFIBE-UHFFFAOYSA-N
XLogP3.59
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-cyclooctyl-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-[1-(4-fluorophenyl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 75270945
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
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
N-cyclopentyl-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 75271031
N-cycloheptyl-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019024
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
N-[1-(2-fluorobenzoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 110820345
1-(2-chloro-6-fluorobenzoyl)-N-cyclohexylpiperidine-4-carboxamide
CID 113003080
N-cyclopentyl-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609496
1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 45015159
N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390618

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-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-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) is N-cyclooctyl-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-cyclooctyl-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-cyclooctyl-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(NC1CCCCCCC1)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1.
What is the InChIKey of N-cyclooctyl-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 PJXQMYRYBXFIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O2S/c27-21-11-7-6-10-19(21)20-16-34-23-22(20)29-26(30-25(23)33)31-14-12-17(13-15-31)24(32)28-18-8-4-2-1-3-5-9-18/h6-7,10-11,16-18,22-23,26,29H,1-5,8-9,12-15H2,(H,28,32)(H,30,33).
What are the key properties of N-cyclooctyl-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
N-cyclooctyl-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 486.66 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-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 75270927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).