(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide

C18H28N6O3S — CID 51388816

IUPAC(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCCn1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)n1
InChIInChI=1S/C18H28N6O3S/c1-5-23-10-8-16(20-23)13-21(3)18(25)15-7-6-9-24(12-15)28(26,27)17-11-19-22(4)14(17)2/h8,10-11,15H,5-7,9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyAGHBYHFIYGKERY-HNNXBMFYSA-N
MW408.53 g/mol
LogP1.00
Rot. Bonds6

About (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide

(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide (PubChem CID 51388816) has the molecular formula C18H28N6O3S and a molecular weight of 408.53 g/mol. Its IUPAC name is (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide
PubChem CID51388816
Molecular FormulaC18H28N6O3S
Molecular Weight408.53 g/mol
Exact Mass408.19
IUPAC Name(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCCn1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)n1
InChIInChI=1S/C18H28N6O3S/c1-5-23-10-8-16(20-23)13-21(3)18(25)15-7-6-9-24(12-15)28(26,27)17-11-19-22(4)14(17)2/h8,10-11,15H,5-7,9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyAGHBYHFIYGKERY-HNNXBMFYSA-N
XLogP1.00
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide (CID 51388816) is (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide is CCn1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)n1.
What is the InChIKey of (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is AGHBYHFIYGKERY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N6O3S/c1-5-23-10-8-16(20-23)13-21(3)18(25)15-7-6-9-24(12-15)28(26,27)17-11-19-22(4)14(17)2/h8,10-11,15H,5-7,9,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide?
(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 51388816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).