1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide

C13H18N4O2S — CID 667119

IUPAC1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide
SMILESCc1ccnc(SCC(=O)N2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C13H18N4O2S/c1-9-2-5-15-13(16-9)20-8-11(18)17-6-3-10(4-7-17)12(14)19/h2,5,10H,3-4,6-8H2,1H3,(H2,14,19)
InChIKeySSRSZLUKAGDWNJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.60
Rot. Bonds4

About 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide

1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide (PubChem CID 667119) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide
PubChem CID667119
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide
SMILESCc1ccnc(SCC(=O)N2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C13H18N4O2S/c1-9-2-5-15-13(16-9)20-8-11(18)17-6-3-10(4-7-17)12(14)19/h2,5,10H,3-4,6-8H2,1H3,(H2,14,19)
InChIKeySSRSZLUKAGDWNJ-UHFFFAOYSA-N
XLogP0.60
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide (CID 667119) is 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide is Cc1ccnc(SCC(=O)N2CCC(C(N)=O)CC2)n1.
What is the InChIKey of 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide?
The InChIKey is SSRSZLUKAGDWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-2-5-15-13(16-9)20-8-11(18)17-6-3-10(4-7-17)12(14)19/h2,5,10H,3-4,6-8H2,1H3,(H2,14,19).
What are the key properties of 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide?
1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxamide is sourced from PubChem (CID 667119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).