2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride

C15H25Cl2F3N4OS — CID 120812250

IUPAC2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCC(C)(C)c1ncc(C(=O)NCC(N2CCNCC2)C(F)(F)F)s1.Cl.Cl
InChIInChI=1S/C15H23F3N4OS.2ClH/c1-14(2,3)13-21-8-10(24-13)12(23)20-9-11(15(16,17)18)22-6-4-19-5-7-22;;/h8,11,19H,4-7,9H2,1-3H3,(H,20,23);2*1H
InChIKeyXRCQGMQUSLWFIB-UHFFFAOYSA-N
MW437.36 g/mol
LogP2.85
Rot. Bonds4

About 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride

2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 120812250) has the molecular formula C15H25Cl2F3N4OS and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID120812250
Molecular FormulaC15H25Cl2F3N4OS
Molecular Weight437.36 g/mol
Exact Mass436.11
IUPAC Name2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCC(C)(C)c1ncc(C(=O)NCC(N2CCNCC2)C(F)(F)F)s1.Cl.Cl
InChIInChI=1S/C15H23F3N4OS.2ClH/c1-14(2,3)13-21-8-10(24-13)12(23)20-9-11(15(16,17)18)22-6-4-19-5-7-22;;/h8,11,19H,4-7,9H2,1-3H3,(H,20,23);2*1H
InChIKeyXRCQGMQUSLWFIB-UHFFFAOYSA-N
XLogP2.85
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride (CID 120812250) is 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride is CC(C)(C)c1ncc(C(=O)NCC(N2CCNCC2)C(F)(F)F)s1.Cl.Cl.
What is the InChIKey of 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is XRCQGMQUSLWFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4OS.2ClH/c1-14(2,3)13-21-8-10(24-13)12(23)20-9-11(15(16,17)18)22-6-4-19-5-7-22;;/h8,11,19H,4-7,9H2,1-3H3,(H,20,23);2*1H.
What are the key properties of 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 437.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 120812250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).