N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide

C23H27FN6OS — CID 155527836

IUPACN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H27FN6OS/c1-15-19(14-25-30(15)18-8-6-17(24)7-9-18)21(31)27-23-26-20(16-4-3-5-16)22(32-23)29-12-10-28(2)11-13-29/h6-9,14,16H,3-5,10-13H2,1-2H3,(H,26,27,31)
InChIKeyTVIMYRBJYTWVRP-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.05
Rot. Bonds5

About N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide

N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 155527836) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID155527836
Molecular FormulaC23H27FN6OS
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H27FN6OS/c1-15-19(14-25-30(15)18-8-6-17(24)7-9-18)21(31)27-23-26-20(16-4-3-5-16)22(32-23)29-12-10-28(2)11-13-29/h6-9,14,16H,3-5,10-13H2,1-2H3,(H,26,27,31)
InChIKeyTVIMYRBJYTWVRP-UHFFFAOYSA-N
XLogP4.05
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (CID 155527836) is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is TVIMYRBJYTWVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6OS/c1-15-19(14-25-30(15)18-8-6-17(24)7-9-18)21(31)27-23-26-20(16-4-3-5-16)22(32-23)29-12-10-28(2)11-13-29/h6-9,14,16H,3-5,10-13H2,1-2H3,(H,26,27,31).
What are the key properties of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155527836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).