N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide

C17H28N4OS — CID 133134391

IUPACN-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@@H]1CN(Cc2nc(C)cc(C)n2)C[C@H]1C(C)C
InChIInChI=1S/C17H28N4OS/c1-11(2)14-7-21(8-15(14)20-17(22)10-23-5)9-16-18-12(3)6-13(4)19-16/h6,11,14-15H,7-10H2,1-5H3,(H,20,22)/t14-,15+/m0/s1
InChIKeyJEHFZFJAKRQVJO-LSDHHAIUSA-N
MW336.51 g/mol
LogP2.03
Rot. Bonds6

About N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide

N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide (PubChem CID 133134391) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide
PubChem CID133134391
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC NameN-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@@H]1CN(Cc2nc(C)cc(C)n2)C[C@H]1C(C)C
InChIInChI=1S/C17H28N4OS/c1-11(2)14-7-21(8-15(14)20-17(22)10-23-5)9-16-18-12(3)6-13(4)19-16/h6,11,14-15H,7-10H2,1-5H3,(H,20,22)/t14-,15+/m0/s1
InChIKeyJEHFZFJAKRQVJO-LSDHHAIUSA-N
XLogP2.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide (CID 133134391) is N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@@H]1CN(Cc2nc(C)cc(C)n2)C[C@H]1C(C)C.
What is the InChIKey of N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The InChIKey is JEHFZFJAKRQVJO-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-11(2)14-7-21(8-15(14)20-17(22)10-23-5)9-16-18-12(3)6-13(4)19-16/h6,11,14-15H,7-10H2,1-5H3,(H,20,22)/t14-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide has a molecular weight of 336.51 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 133134391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).