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

C26H25FN4O3S — CID 135631034

IUPAC1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3nc4c(-c5ccccc5F)csc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C26H25FN4O3S/c1-34-18-8-6-16(7-9-18)14-28-24(32)17-10-12-31(13-11-17)26-29-22-20(15-35-23(22)25(33)30-26)19-4-2-3-5-21(19)27/h2-9,15,17H,10-14H2,1H3,(H,28,32)(H,29,30,33)
InChIKeyLBAZXHORGDZSKY-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.33
Rot. Bonds6

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

1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 135631034) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID135631034
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3nc4c(-c5ccccc5F)csc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C26H25FN4O3S/c1-34-18-8-6-16(7-9-18)14-28-24(32)17-10-12-31(13-11-17)26-29-22-20(15-35-23(22)25(33)30-26)19-4-2-3-5-21(19)27/h2-9,15,17H,10-14H2,1H3,(H,28,32)(H,29,30,33)
InChIKeyLBAZXHORGDZSKY-UHFFFAOYSA-N
XLogP4.33
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-methylbutyl)piperidine-4-carboxamide
CID 135631022
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 135631049
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 135631056
N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 135631078
1-(2-acetyl-3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133341581
1-(6-bromo-1H-benzimidazol-2-yl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46359079
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 136897009
1-(1H-benzimidazol-2-yl)-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 6620261
N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843225
1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50845633
N-[(4-fluorophenyl)methyl]-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363214

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 135631034) is 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3nc4c(-c5ccccc5F)csc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is LBAZXHORGDZSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-34-18-8-6-16(7-9-18)14-28-24(32)17-10-12-31(13-11-17)26-29-22-20(15-35-23(22)25(33)30-26)19-4-2-3-5-21(19)27/h2-9,15,17H,10-14H2,1H3,(H,28,32)(H,29,30,33).
What are the key properties of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 135631034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).