[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C18H28N4O3S2 — CID 55404632

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)CSC(=S)N1CCC(C)CC1
InChIInChI=1S/C18H28N4O3S2/c1-11-6-8-22(9-7-11)18(26)27-10-15(23)25-14(4)17(24)19-16-12(2)20-21(5)13(16)3/h11,14H,6-10H2,1-5H3,(H,19,24)
InChIKeyIKTRNNQKRCVBJX-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.66
Rot. Bonds5

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 55404632) has the molecular formula C18H28N4O3S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID55404632
Molecular FormulaC18H28N4O3S2
Molecular Weight412.58 g/mol
Exact Mass412.16
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)CSC(=S)N1CCC(C)CC1
InChIInChI=1S/C18H28N4O3S2/c1-11-6-8-22(9-7-11)18(26)27-10-15(23)25-14(4)17(24)19-16-12(2)20-21(5)13(16)3/h11,14H,6-10H2,1-5H3,(H,19,24)
InChIKeyIKTRNNQKRCVBJX-UHFFFAOYSA-N
XLogP2.66
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55423853
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959525
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722218
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959535
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722179
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722211
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9123992
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] cyclopentanecarboxylate
CID 8649353
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate
CID 7705397
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 9134802
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8750569
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11932710

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 55404632) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is Cc1nn(C)c(C)c1NC(=O)C(C)OC(=O)CSC(=S)N1CCC(C)CC1.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is IKTRNNQKRCVBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S2/c1-11-6-8-22(9-7-11)18(26)27-10-15(23)25-14(4)17(24)19-16-12(2)20-21(5)13(16)3/h11,14H,6-10H2,1-5H3,(H,19,24).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 412.58 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 55404632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).