1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid

C17H24N4O4S — CID 119236340

IUPAC1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C17H24N4O4S/c1-11-8-12(2)19-17(18-11)26-10-15(23)20(3)9-14(22)21-6-4-13(5-7-21)16(24)25/h8,13H,4-7,9-10H2,1-3H3,(H,24,25)
InChIKeyLGMOMABQAPHLPF-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.97
Rot. Bonds6

About 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119236340) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID119236340
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C17H24N4O4S/c1-11-8-12(2)19-17(18-11)26-10-15(23)20(3)9-14(22)21-6-4-13(5-7-21)16(24)25/h8,13H,4-7,9-10H2,1-3H3,(H,24,25)
InChIKeyLGMOMABQAPHLPF-UHFFFAOYSA-N
XLogP0.97
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235996
1-[2-[methyl-[2-(2,4,6-trimethylphenyl)acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 120525461
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 32651890
1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119376188
1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236330
1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 75429408
1-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235656
1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 55956642
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 119412728
1-[2-[3-(4-tert-butylphenyl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236178
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 30317011

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid (CID 119236340) is 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid is Cc1cc(C)nc(SCC(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is LGMOMABQAPHLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-11-8-12(2)19-17(18-11)26-10-15(23)20(3)9-14(22)21-6-4-13(5-7-21)16(24)25/h8,13H,4-7,9-10H2,1-3H3,(H,24,25).
What are the key properties of 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119236340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).