3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide

C12H17F3N2OS — CID 124614464

IUPAC3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide
SMILESCc1nscc1C(=O)N(CC(F)(F)F)[C@@H](C)C(C)C
InChIInChI=1S/C12H17F3N2OS/c1-7(2)9(4)17(6-12(13,14)15)11(18)10-5-19-16-8(10)3/h5,7,9H,6H2,1-4H3/t9-/m0/s1
InChIKeyGGROBPJNSNFCKN-VIFPVBQESA-N
MW294.34 g/mol
LogP3.50
Rot. Bonds4

About 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide

3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide (PubChem CID 124614464) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide
PubChem CID124614464
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide
SMILESCc1nscc1C(=O)N(CC(F)(F)F)[C@@H](C)C(C)C
InChIInChI=1S/C12H17F3N2OS/c1-7(2)9(4)17(6-12(13,14)15)11(18)10-5-19-16-8(10)3/h5,7,9H,6H2,1-4H3/t9-/m0/s1
InChIKeyGGROBPJNSNFCKN-VIFPVBQESA-N
XLogP3.50
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide (CID 124614464) is 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide is Cc1nscc1C(=O)N(CC(F)(F)F)[C@@H](C)C(C)C.
What is the InChIKey of 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide?
The InChIKey is GGROBPJNSNFCKN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-7(2)9(4)17(6-12(13,14)15)11(18)10-5-19-16-8(10)3/h5,7,9H,6H2,1-4H3/t9-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide?
3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide has a molecular weight of 294.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 124614464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).