2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride

C12H18ClF3N4OS — CID 120812400

IUPAC2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCc1ncc(C(=O)NCC(N2CCNCC2)C(F)(F)F)s1.Cl
InChIInChI=1S/C12H17F3N4OS.ClH/c1-8-17-6-9(21-8)11(20)18-7-10(12(13,14)15)19-4-2-16-3-5-19;/h6,10,16H,2-5,7H2,1H3,(H,18,20);1H
InChIKeyPQWPKECCDDHFOT-UHFFFAOYSA-N
MW358.82 g/mol
LogP1.44
Rot. Bonds4

About 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride

2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride (PubChem CID 120812400) has the molecular formula C12H18ClF3N4OS and a molecular weight of 358.82 g/mol. Its IUPAC name is 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride
PubChem CID120812400
Molecular FormulaC12H18ClF3N4OS
Molecular Weight358.82 g/mol
Exact Mass358.08
IUPAC Name2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCc1ncc(C(=O)NCC(N2CCNCC2)C(F)(F)F)s1.Cl
InChIInChI=1S/C12H17F3N4OS.ClH/c1-8-17-6-9(21-8)11(20)18-7-10(12(13,14)15)19-4-2-16-3-5-19;/h6,10,16H,2-5,7H2,1H3,(H,18,20);1H
InChIKeyPQWPKECCDDHFOT-UHFFFAOYSA-N
XLogP1.44
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride?
The IUPAC name of 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride (CID 120812400) is 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride is Cc1ncc(C(=O)NCC(N2CCNCC2)C(F)(F)F)s1.Cl.
What is the InChIKey of 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride?
The InChIKey is PQWPKECCDDHFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS.ClH/c1-8-17-6-9(21-8)11(20)18-7-10(12(13,14)15)19-4-2-16-3-5-19;/h6,10,16H,2-5,7H2,1H3,(H,18,20);1H.
What are the key properties of 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride?
2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride has a molecular weight of 358.82 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 120812400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).