3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C18H24N6O3S — CID 92637511

IUPAC3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(=O)NCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2nccs2)CC1
InChIInChI=1S/C18H24N6O3S/c1-12(25)20-10-16(26)24-6-3-13(4-7-24)9-15-14(11-23(2)22-15)17(27)21-18-19-5-8-28-18/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3,(H,20,25)(H,19,21,27)
InChIKeyRSHZYEXPMLPVPU-UHFFFAOYSA-N
MW404.50 g/mol
LogP1.05
Rot. Bonds6

About 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 92637511) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID92637511
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(=O)NCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2nccs2)CC1
InChIInChI=1S/C18H24N6O3S/c1-12(25)20-10-16(26)24-6-3-13(4-7-24)9-15-14(11-23(2)22-15)17(27)21-18-19-5-8-28-18/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3,(H,20,25)(H,19,21,27)
InChIKeyRSHZYEXPMLPVPU-UHFFFAOYSA-N
XLogP1.05
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 92637511) is 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is CC(=O)NCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2nccs2)CC1.
What is the InChIKey of 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is RSHZYEXPMLPVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-12(25)20-10-16(26)24-6-3-13(4-7-24)9-15-14(11-23(2)22-15)17(27)21-18-19-5-8-28-18/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3,(H,20,25)(H,19,21,27).
What are the key properties of 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-acetamidoacetyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 92637511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).