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

C22H32N6O2S — CID 155534104

IUPACN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCOCC1
InChIInChI=1S/C22H32N6O2S/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)
InChIKeyLAQKYIGXOZIRHF-UHFFFAOYSA-N
MW444.61 g/mol
LogP3.27
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

N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide (PubChem CID 155534104) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 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.

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
PubChem CID155534104
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCOCC1
InChIInChI=1S/C22H32N6O2S/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)
InChIKeyLAQKYIGXOZIRHF-UHFFFAOYSA-N
XLogP3.27
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.27
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?
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 (CID 155534104) is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide.
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?
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 is Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCOCC1.
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?
The InChIKey is LAQKYIGXOZIRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/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).
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?
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 444.61 g/mol, XLogP of 3.27, 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 is sourced from PubChem (CID 155534104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).