N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

C21H24N4O3S — CID 122603120

IUPACN-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCC[C@@H](O)C4)sc23)ccn1
InChIInChI=1S/C21H24N4O3S/c1-13(26)23-19-8-14(5-6-22-19)18-12-24(2)21(28)17-9-16(29-20(17)18)11-25-7-3-4-15(27)10-25/h5-6,8-9,12,15,27H,3-4,7,10-11H2,1-2H3,(H,22,23,26)/t15-/m1/s1
InChIKeyUEZGLDBVNACIQA-OAHLLOKOSA-N
MW412.52 g/mol
LogP2.58
Rot. Bonds4

About N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (PubChem CID 122603120) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
PubChem CID122603120
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCC[C@@H](O)C4)sc23)ccn1
InChIInChI=1S/C21H24N4O3S/c1-13(26)23-19-8-14(5-6-22-19)18-12-24(2)21(28)17-9-16(29-20(17)18)11-25-7-3-4-15(27)10-25/h5-6,8-9,12,15,27H,3-4,7,10-11H2,1-2H3,(H,22,23,26)/t15-/m1/s1
InChIKeyUEZGLDBVNACIQA-OAHLLOKOSA-N
XLogP2.58
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (CID 122603120) is N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCC[C@@H](O)C4)sc23)ccn1.
What is the InChIKey of N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
The InChIKey is UEZGLDBVNACIQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13(26)23-19-8-14(5-6-22-19)18-12-24(2)21(28)17-9-16(29-20(17)18)11-25-7-3-4-15(27)10-25/h5-6,8-9,12,15,27H,3-4,7,10-11H2,1-2H3,(H,22,23,26)/t15-/m1/s1.
What are the key properties of N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 122603120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).