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

C23H27FN4O2S — CID 135631022

IUPAC1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1
InChIInChI=1S/C23H27FN4O2S/c1-14(2)7-10-25-21(29)15-8-11-28(12-9-15)23-26-19-17(13-31-20(19)22(30)27-23)16-5-3-4-6-18(16)24/h3-6,13-15H,7-12H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyROEFGZSOJJRQCL-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.17
Rot. Bonds6

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

1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide (PubChem CID 135631022) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
PubChem CID135631022
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1
InChIInChI=1S/C23H27FN4O2S/c1-14(2)7-10-25-21(29)15-8-11-28(12-9-15)23-26-19-17(13-31-20(19)22(30)27-23)16-5-3-4-6-18(16)24/h3-6,13-15H,7-12H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyROEFGZSOJJRQCL-UHFFFAOYSA-N
XLogP4.17
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methylbutyl)piperidine-4-carboxamide?
The IUPAC name of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide (CID 135631022) is 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)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-methylbutyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide is CC(C)CCNC(=O)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-methylbutyl)piperidine-4-carboxamide?
The InChIKey is ROEFGZSOJJRQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-14(2)7-10-25-21(29)15-8-11-28(12-9-15)23-26-19-17(13-31-20(19)22(30)27-23)16-5-3-4-6-18(16)24/h3-6,13-15H,7-12H2,1-2H3,(H,25,29)(H,26,27,30).
What are the key properties of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide?
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.17, 6 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-methylbutyl)piperidine-4-carboxamide is sourced from PubChem (CID 135631022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).