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

C25H32Cl2FN5OS — CID 155527522

IUPACN-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(CCN3CCCCC3)s2)cnn1-c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C25H30FN5OS.2ClH/c1-17-21(16-27-31(17)20-10-8-19(26)9-11-20)24(32)29-25-28-23(18-6-5-7-18)22(33-25)12-15-30-13-3-2-4-14-30;;/h8-11,16,18H,2-7,12-15H2,1H3,(H,28,29,32);2*1H
InChIKeyPTSLZXLWTOUPMV-UHFFFAOYSA-N
MW540.54 g/mol
LogP6.17
Rot. Bonds7

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

N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride (PubChem CID 155527522) has the molecular formula C25H32Cl2FN5OS and a molecular weight of 540.54 g/mol. Its IUPAC name is N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride
PubChem CID155527522
Molecular FormulaC25H32Cl2FN5OS
Molecular Weight540.54 g/mol
Exact Mass539.17
IUPAC NameN-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(CCN3CCCCC3)s2)cnn1-c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C25H30FN5OS.2ClH/c1-17-21(16-27-31(17)20-10-8-19(26)9-11-20)24(32)29-25-28-23(18-6-5-7-18)22(33-25)12-15-30-13-3-2-4-14-30;;/h8-11,16,18H,2-7,12-15H2,1H3,(H,28,29,32);2*1H
InChIKeyPTSLZXLWTOUPMV-UHFFFAOYSA-N
XLogP6.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride (CID 155527522) is N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride is Cc1c(C(=O)Nc2nc(C3CCC3)c(CCN3CCCCC3)s2)cnn1-c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride?
The InChIKey is PTSLZXLWTOUPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5OS.2ClH/c1-17-21(16-27-31(17)20-10-8-19(26)9-11-20)24(32)29-25-28-23(18-6-5-7-18)22(33-25)12-15-30-13-3-2-4-14-30;;/h8-11,16,18H,2-7,12-15H2,1H3,(H,28,29,32);2*1H.
What are the key properties of N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride?
N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride has a molecular weight of 540.54 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 155527522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).