2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

C20H34N4O3S — CID 8994693

IUPAC2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)CN(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C20H34N4O3S/c1-5-17-8-6-7-10-23(17)20(25)13-22(4)12-19-15(2)21-24(16(19)3)18-9-11-28(26,27)14-18/h17-18H,5-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyHOZUXWRIGMAVHB-QZTJIDSGSA-N
MW410.58 g/mol
LogP2.08
Rot. Bonds6

About 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 8994693) has the molecular formula C20H34N4O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
PubChem CID8994693
Molecular FormulaC20H34N4O3S
Molecular Weight410.58 g/mol
Exact Mass410.24
IUPAC Name2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)CN(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C20H34N4O3S/c1-5-17-8-6-7-10-23(17)20(25)13-22(4)12-19-15(2)21-24(16(19)3)18-9-11-28(26,27)14-18/h17-18H,5-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyHOZUXWRIGMAVHB-QZTJIDSGSA-N
XLogP2.08
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (CID 8994693) is 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is CC[C@@H]1CCCCN1C(=O)CN(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is HOZUXWRIGMAVHB-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H34N4O3S/c1-5-17-8-6-7-10-23(17)20(25)13-22(4)12-19-15(2)21-24(16(19)3)18-9-11-28(26,27)14-18/h17-18H,5-14H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 410.58 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8994693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).