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

C18H28Cl2N6OS — CID 155546887

IUPACN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C.Cl.Cl
InChIInChI=1S/C18H26N6OS.2ClH/c1-12-14(11-19-23(12)3)16(25)21-18-20-15(13-5-4-6-13)17(26-18)24-9-7-22(2)8-10-24;;/h11,13H,4-10H2,1-3H3,(H,20,21,25);2*1H
InChIKeyLUODAZKHNZCHJU-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.30
Rot. Bonds4

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

N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride (PubChem CID 155546887) has the molecular formula C18H28Cl2N6OS and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride
PubChem CID155546887
Molecular FormulaC18H28Cl2N6OS
Molecular Weight447.44 g/mol
Exact Mass446.14
IUPAC NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C.Cl.Cl
InChIInChI=1S/C18H26N6OS.2ClH/c1-12-14(11-19-23(12)3)16(25)21-18-20-15(13-5-4-6-13)17(26-18)24-9-7-22(2)8-10-24;;/h11,13H,4-10H2,1-3H3,(H,20,21,25);2*1H
InChIKeyLUODAZKHNZCHJU-UHFFFAOYSA-N
XLogP3.30
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.30
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]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride (CID 155546887) is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride is Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C.Cl.Cl.
What is the InChIKey of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride?
The InChIKey is LUODAZKHNZCHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS.2ClH/c1-12-14(11-19-23(12)3)16(25)21-18-20-15(13-5-4-6-13)17(26-18)24-9-7-22(2)8-10-24;;/h11,13H,4-10H2,1-3H3,(H,20,21,25);2*1H.
What are the key properties of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride?
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride has a molecular weight of 447.44 g/mol, XLogP of 3.30, 4 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]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 155546887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).