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

C24H31Cl2FN6OS — CID 155544013

IUPACN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1Cc1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C24H29FN6OS.2ClH/c1-16-20(14-26-31(16)15-17-6-8-19(25)9-7-17)22(32)28-24-27-21(18-4-3-5-18)23(33-24)30-12-10-29(2)11-13-30;;/h6-9,14,18H,3-5,10-13,15H2,1-2H3,(H,27,28,32);2*1H
InChIKeyVXZYLZYWYXAAHK-UHFFFAOYSA-N
MW541.52 g/mol
LogP4.95
Rot. Bonds6

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

N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride (PubChem CID 155544013) has the molecular formula C24H31Cl2FN6OS and a molecular weight of 541.52 g/mol. Its IUPAC name is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride
PubChem CID155544013
Molecular FormulaC24H31Cl2FN6OS
Molecular Weight541.52 g/mol
Exact Mass540.16
IUPAC NameN-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1Cc1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C24H29FN6OS.2ClH/c1-16-20(14-26-31(16)15-17-6-8-19(25)9-7-17)22(32)28-24-27-21(18-4-3-5-18)23(33-24)30-12-10-29(2)11-13-30;;/h6-9,14,18H,3-5,10-13,15H2,1-2H3,(H,27,28,32);2*1H
InChIKeyVXZYLZYWYXAAHK-UHFFFAOYSA-N
XLogP4.95
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 54.95
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)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride (CID 155544013) is N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride is Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1Cc1ccc(F)cc1.Cl.Cl.
What is the InChIKey of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride?
The InChIKey is VXZYLZYWYXAAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6OS.2ClH/c1-16-20(14-26-31(16)15-17-6-8-19(25)9-7-17)22(32)28-24-27-21(18-4-3-5-18)23(33-24)30-12-10-29(2)11-13-30;;/h6-9,14,18H,3-5,10-13,15H2,1-2H3,(H,27,28,32);2*1H.
What are the key properties of N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride?
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride has a molecular weight of 541.52 g/mol, XLogP of 4.95, 6 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)methyl]-5-methylpyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 155544013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).