1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide

C17H28N4O3S — CID 125165327

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCCN(Cc1cnn(C)c1)C(=O)C1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H28N4O3S/c1-3-20(12-14-10-18-19(2)11-14)17(22)15-4-7-21(8-5-15)16-6-9-25(23,24)13-16/h10-11,15-16H,3-9,12-13H2,1-2H3/t16-/m0/s1
InChIKeyFLPMSQFHXLRHER-INIZCTEOSA-N
MW368.50 g/mol
LogP0.67
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 125165327) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID125165327
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCCN(Cc1cnn(C)c1)C(=O)C1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H28N4O3S/c1-3-20(12-14-10-18-19(2)11-14)17(22)15-4-7-21(8-5-15)16-6-9-25(23,24)13-16/h10-11,15-16H,3-9,12-13H2,1-2H3/t16-/m0/s1
InChIKeyFLPMSQFHXLRHER-INIZCTEOSA-N
XLogP0.67
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide (CID 125165327) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide is CCN(Cc1cnn(C)c1)C(=O)C1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is FLPMSQFHXLRHER-INIZCTEOSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-3-20(12-14-10-18-19(2)11-14)17(22)15-4-7-21(8-5-15)16-6-9-25(23,24)13-16/h10-11,15-16H,3-9,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 125165327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).