(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide

C22H26N4O2S — CID 92866359

IUPAC(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4oc(C)c(C)c34)C2)cc1
InChIInChI=1S/C22H26N4O2S/c1-14-15(2)28-22-19(14)20(24-13-25-22)26-10-4-5-17(12-26)21(27)23-11-16-6-8-18(29-3)9-7-16/h6-9,13,17H,4-5,10-12H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyDLGSKLFQJLJCDH-QGZVFWFLSA-N
MW410.54 g/mol
LogP4.09
Rot. Bonds5

About (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide

(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92866359) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92866359
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4oc(C)c(C)c34)C2)cc1
InChIInChI=1S/C22H26N4O2S/c1-14-15(2)28-22-19(14)20(24-13-25-22)26-10-4-5-17(12-26)21(27)23-11-16-6-8-18(29-3)9-7-16/h6-9,13,17H,4-5,10-12H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyDLGSKLFQJLJCDH-QGZVFWFLSA-N
XLogP4.09
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 46290089
(3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92866288
(3R)-N-[(4-chlorophenyl)methyl]-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866185
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92723545
(3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 92866358
1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
CID 46289986
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92745865
1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 20929427
(3S)-N-cyclooctyl-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866194
(3R)-N-[(4-methoxyphenyl)methyl]-1-(2,5,6-trimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866465
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866343
1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 46282638

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (CID 92866359) is (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is CSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4oc(C)c(C)c34)C2)cc1.
What is the InChIKey of (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is DLGSKLFQJLJCDH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14-15(2)28-22-19(14)20(24-13-25-22)26-10-4-5-17(12-26)21(27)23-11-16-6-8-18(29-3)9-7-16/h6-9,13,17H,4-5,10-12H2,1-3H3,(H,23,27)/t17-/m1/s1.
What are the key properties of (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92866359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).