N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide

C27H27FN4O2S — CID 50843441

IUPACN-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cn2c(N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C27H27FN4O2S/c1-17-3-6-19(7-4-17)16-32-26(34)24-23(11-14-35-24)30-27(32)31-12-9-20(10-13-31)25(33)29-21-8-5-18(2)22(28)15-21/h3-8,11,14-15,20H,9-10,12-13,16H2,1-2H3,(H,29,33)
InChIKeyXUQJOHYYHDRDOC-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.12
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide

N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 50843441) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID50843441
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cn2c(N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C27H27FN4O2S/c1-17-3-6-19(7-4-17)16-32-26(34)24-23(11-14-35-24)30-27(32)31-12-9-20(10-13-31)25(33)29-21-8-5-18(2)22(28)15-21/h3-8,11,14-15,20H,9-10,12-13,16H2,1-2H3,(H,29,33)
InChIKeyXUQJOHYYHDRDOC-UHFFFAOYSA-N
XLogP5.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843153
(3R)-N-(4-fluoro-3-methylphenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899517
(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899416
1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide
CID 50843254
(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899472
N-(3,4-difluorophenyl)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843248
N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843132
1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 172559032
N-(4-fluoro-3-methylphenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843337
N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843126
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899438
(3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92899474

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 50843441) is N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is Cc1ccc(Cn2c(N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)nc3ccsc3c2=O)cc1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is XUQJOHYYHDRDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-17-3-6-19(7-4-17)16-32-26(34)24-23(11-14-35-24)30-27(32)31-12-9-20(10-13-31)25(33)29-21-8-5-18(2)22(28)15-21/h3-8,11,14-15,20H,9-10,12-13,16H2,1-2H3,(H,29,33).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50843441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).