1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

C19H28N6O2S — CID 47049895

IUPAC1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC(C(=O)Nc2nncs2)C1
InChIInChI=1S/C19H28N6O2S/c1-12(2)9-25-14(4)16(13(3)23-25)8-17(26)24-7-5-6-15(10-24)18(27)21-19-22-20-11-28-19/h11-12,15H,5-10H2,1-4H3,(H,21,22,27)
InChIKeySLMRGLDHIMCGDU-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.43
Rot. Bonds6

About 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 47049895) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
PubChem CID47049895
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC Name1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC(C(=O)Nc2nncs2)C1
InChIInChI=1S/C19H28N6O2S/c1-12(2)9-25-14(4)16(13(3)23-25)8-17(26)24-7-5-6-15(10-24)18(27)21-19-22-20-11-28-19/h11-12,15H,5-10H2,1-4H3,(H,21,22,27)
InChIKeySLMRGLDHIMCGDU-UHFFFAOYSA-N
XLogP2.43
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 47049895) is 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC(C(=O)Nc2nncs2)C1.
What is the InChIKey of 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is SLMRGLDHIMCGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-12(2)9-25-14(4)16(13(3)23-25)8-17(26)24-7-5-6-15(10-24)18(27)21-19-22-20-11-28-19/h11-12,15H,5-10H2,1-4H3,(H,21,22,27).
What are the key properties of 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 47049895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).