N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C23H28N4O2S — CID 46474109

IUPACN-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)CCn3cnc4sccc4c3=O)cc2)C1
InChIInChI=1S/C23H28N4O2S/c1-17-3-2-10-26(14-17)15-19-6-4-18(5-7-19)13-24-21(28)8-11-27-16-25-22-20(23(27)29)9-12-30-22/h4-7,9,12,16-17H,2-3,8,10-11,13-15H2,1H3,(H,24,28)
InChIKeyJZAJRPLMUPAHCS-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.40
Rot. Bonds7

About N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 46474109) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID46474109
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)CCn3cnc4sccc4c3=O)cc2)C1
InChIInChI=1S/C23H28N4O2S/c1-17-3-2-10-26(14-17)15-19-6-4-18(5-7-19)13-24-21(28)8-11-27-16-25-22-20(23(27)29)9-12-30-22/h4-7,9,12,16-17H,2-3,8,10-11,13-15H2,1H3,(H,24,28)
InChIKeyJZAJRPLMUPAHCS-UHFFFAOYSA-N
XLogP3.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94115436
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CID 55634142
3-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxophthalazine-1-carboxamide
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N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55876545
N-[(3-chlorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
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3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
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N-[[(3S)-oxan-3-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94632810
N-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)propanamide
CID 109019797
N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 46474109) is N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CC1CCCN(Cc2ccc(CNC(=O)CCn3cnc4sccc4c3=O)cc2)C1.
What is the InChIKey of N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is JZAJRPLMUPAHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17-3-2-10-26(14-17)15-19-6-4-18(5-7-19)13-24-21(28)8-11-27-16-25-22-20(23(27)29)9-12-30-22/h4-7,9,12,16-17H,2-3,8,10-11,13-15H2,1H3,(H,24,28).
What are the key properties of N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 46474109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).