1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride

C21H33ClN6OS — CID 155542105

IUPAC1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C(C)(C)C.Cl
InChIInChI=1S/C21H32N6OS.ClH/c1-14-16(13-22-27(14)21(2,3)4)18(28)24-20-23-17(15-7-6-8-15)19(29-20)26-11-9-25(5)10-12-26;/h13,15H,6-12H2,1-5H3,(H,23,24,28);1H
InChIKeyJRRXSWGENQXETD-UHFFFAOYSA-N
MW453.06 g/mol
LogP4.10
Rot. Bonds4

About 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride

1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride (PubChem CID 155542105) has the molecular formula C21H33ClN6OS and a molecular weight of 453.06 g/mol. Its IUPAC name is 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride
PubChem CID155542105
Molecular FormulaC21H33ClN6OS
Molecular Weight453.06 g/mol
Exact Mass452.21
IUPAC Name1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C(C)(C)C.Cl
InChIInChI=1S/C21H32N6OS.ClH/c1-14-16(13-22-27(14)21(2,3)4)18(28)24-20-23-17(15-7-6-8-15)19(29-20)26-11-9-25(5)10-12-26;/h13,15H,6-12H2,1-5H3,(H,23,24,28);1H
InChIKeyJRRXSWGENQXETD-UHFFFAOYSA-N
XLogP4.10
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.06
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4,4-difluorocyclohexyl)-5-methylpyrazole-4-carboxamide;dihydrochloride
CID 155546455
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-4-carboxamide;dihydrochloride
CID 155546887
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;dihydrochloride
CID 155549146
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-cyclohexyl-5-methylpyrazole-4-carboxamide;dihydrochloride
CID 155563663
1,5-dimethyl-N-(5-propyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 75445495
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56333879
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56334006
1-methyl-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008805
5-(difluoromethyl)-1-(2-methylpropyl)-N-(5-piperidin-4-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 121833108
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 155534104
1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide
CID 155542106

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride (CID 155542105) is 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride is Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C(C)(C)C.Cl.
What is the InChIKey of 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is JRRXSWGENQXETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS.ClH/c1-14-16(13-22-27(14)21(2,3)4)18(28)24-20-23-17(15-7-6-8-15)19(29-20)26-11-9-25(5)10-12-26;/h13,15H,6-12H2,1-5H3,(H,23,24,28);1H.
What are the key properties of 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride?
1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 453.06 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 155542105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).