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

C12H17F3N4OS — CID 120813533

IUPAC4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c1-8-10(21-7-18-8)11(20)17-6-9(12(13,14)15)19-4-2-16-3-5-19/h7,9,16H,2-6H2,1H3,(H,17,20)
InChIKeyVUPMGDICKZUUCA-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.02
Rot. Bonds4

About 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide

4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 120813533) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID120813533
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c1-8-10(21-7-18-8)11(20)17-6-9(12(13,14)15)19-4-2-16-3-5-19/h7,9,16H,2-6H2,1H3,(H,17,20)
InChIKeyVUPMGDICKZUUCA-UHFFFAOYSA-N
XLogP1.02
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 120812450
4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride
CID 120811888
3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120813763
3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120811919
2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 120811797
2-N-methyl-5-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2,5-dicarboxamide;hydrochloride
CID 120813656
3-cyclopropyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120811281
2-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 120812251
3-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120813069
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 120811663
5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 120813048
4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide (CID 120813533) is 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is VUPMGDICKZUUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-8-10(21-7-18-8)11(20)17-6-9(12(13,14)15)19-4-2-16-3-5-19/h7,9,16H,2-6H2,1H3,(H,17,20).
What are the key properties of 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide?
4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 322.36 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 120813533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).