N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride

C22H34Cl2N6O2S — CID 155534103

IUPACN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCOCC1.Cl.Cl
InChIInChI=1S/C22H32N6O2S.2ClH/c1-15-18(14-23-28(15)17-6-12-30-13-7-17)20(29)25-22-24-19(16-4-3-5-16)21(31-22)27-10-8-26(2)9-11-27;;/h14,16-17H,3-13H2,1-2H3,(H,24,25,29);2*1H
InChIKeyHTQNRAFFZIALGR-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.11
Rot. Bonds5

About N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride

N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride (PubChem CID 155534103) has the molecular formula C22H34Cl2N6O2S and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride
PubChem CID155534103
Molecular FormulaC22H34Cl2N6O2S
Molecular Weight517.53 g/mol
Exact Mass516.18
IUPAC NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCOCC1.Cl.Cl
InChIInChI=1S/C22H32N6O2S.2ClH/c1-15-18(14-23-28(15)17-6-12-30-13-7-17)20(29)25-22-24-19(16-4-3-5-16)21(31-22)27-10-8-26(2)9-11-27;;/h14,16-17H,3-13H2,1-2H3,(H,24,25,29);2*1H
InChIKeyHTQNRAFFZIALGR-UHFFFAOYSA-N
XLogP4.11
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride (CID 155534103) is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride is Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCOCC1.Cl.Cl.
What is the InChIKey of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride?
The InChIKey is HTQNRAFFZIALGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S.2ClH/c1-15-18(14-23-28(15)17-6-12-30-13-7-17)20(29)25-22-24-19(16-4-3-5-16)21(31-22)27-10-8-26(2)9-11-27;;/h14,16-17H,3-13H2,1-2H3,(H,24,25,29);2*1H.
What are the key properties of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride?
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride has a molecular weight of 517.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 155534103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).