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

C25H22F2N4O2S — CID 135631036

IUPACN-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H22F2N4O2S/c26-17-7-5-15(6-8-17)13-28-23(32)16-9-11-31(12-10-16)25-29-21-19(14-34-22(21)24(33)30-25)18-3-1-2-4-20(18)27/h1-8,14,16H,9-13H2,(H,28,32)(H,29,30,33)
InChIKeyMDRCNGCMAYWYJB-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.46
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 135631036) has the molecular formula C25H22F2N4O2S and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID135631036
Molecular FormulaC25H22F2N4O2S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC NameN-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H22F2N4O2S/c26-17-7-5-15(6-8-17)13-28-23(32)16-9-11-31(12-10-16)25-29-21-19(14-34-22(21)24(33)30-25)18-3-1-2-4-20(18)27/h1-8,14,16H,9-13H2,(H,28,32)(H,29,30,33)
InChIKeyMDRCNGCMAYWYJB-UHFFFAOYSA-N
XLogP4.46
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 3440527
N-(4-fluorobenzyl)-1-(4-oxo-4H-thieno[3,2-d][1,3]thiazin-2-yl)piperidine-3-carboxamide
CID 16195340
3-[2-oxo-2-(piperidin-1-yl)ethyl]-7-phenyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 30849722
2-[3-(Dimethylamino)propylamino]-6-(5-fluoro-2-methylphenyl)-3-methylthieno[3,2-d]pyrimidin-4-one
CID 49786602
2-[(2-Fluorophenyl)methylamino]-3-methyl-6-thiophen-3-ylthieno[3,2-d]pyrimidin-4-one
CID 49786852
2-[3-(Dimethylamino)propylamino]-3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 49790068
N-[2-[[3-methyl-6-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]amino]ethyl]acetamide
CID 49792609
N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide
CID 118719985
2-(Cyclopentylamino)-3-ethyl-7-phenylthieno[3,2-d]pyrimidin-4-one
CID 118720002
2-(Cyclopentylamino)-3-ethyl-7-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 118720006
3-Ethyl-7-piperidin-4-yl-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
CID 118729749
3-Ethyl-2-(propan-2-ylamino)-7-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one
CID 118729750

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 135631036) is N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is O=C(NCc1ccc(F)cc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is MDRCNGCMAYWYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2S/c26-17-7-5-15(6-8-17)13-28-23(32)16-9-11-31(12-10-16)25-29-21-19(14-34-22(21)24(33)30-25)18-3-1-2-4-20(18)27/h1-8,14,16H,9-13H2,(H,28,32)(H,29,30,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 135631036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).