1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide

C21H28N4O3S — CID 53107387

IUPAC1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCCn1c(N2CCCC(C(=O)NCc3ccc(SC)cc3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H28N4O3S/c1-4-25-18(12-19(26)23(2)21(25)28)24-11-5-6-16(14-24)20(27)22-13-15-7-9-17(29-3)10-8-15/h7-10,12,16H,4-6,11,13-14H2,1-3H3,(H,22,27)
InChIKeyJMABHNZYAVFLDY-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.82
Rot. Bonds6

About 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide

1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 53107387) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
PubChem CID53107387
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCCn1c(N2CCCC(C(=O)NCc3ccc(SC)cc3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H28N4O3S/c1-4-25-18(12-19(26)23(2)21(25)28)24-11-5-6-16(14-24)20(27)22-13-15-7-9-17(29-3)10-8-15/h7-10,12,16H,4-6,11,13-14H2,1-3H3,(H,22,27)
InChIKeyJMABHNZYAVFLDY-UHFFFAOYSA-N
XLogP1.82
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 24790808
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CID 24791414
CID 24791414
CID 78482434
CID 78482434
CID 24817284
CID 24817284
CID 45214124
CID 45214124
CID 53107357
CID 53107357
CID 53107389
CID 53107389
CID 53107406
CID 53107406
CID 53107454
CID 53107454
CID 49790478
CID 49790478
CID 2837890
CID 2837890

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (CID 53107387) is 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is CCn1c(N2CCCC(C(=O)NCc3ccc(SC)cc3)C2)cc(=O)n(C)c1=O.
What is the InChIKey of 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is JMABHNZYAVFLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-4-25-18(12-19(26)23(2)21(25)28)24-11-5-6-16(14-24)20(27)22-13-15-7-9-17(29-3)10-8-15/h7-10,12,16H,4-6,11,13-14H2,1-3H3,(H,22,27).
What are the key properties of 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 53107387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).