2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide

C12H17F3N2O2S — CID 86843633

IUPAC2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C12H17F3N2O2S/c1-11(2,3)10-17-6-8(20-10)9(18)16-4-5-19-7-12(13,14)15/h6H,4-5,7H2,1-3H3,(H,16,18)
InChIKeyZZQSFOIZJOHNAV-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.75
Rot. Bonds5

About 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 86843633) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID86843633
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C12H17F3N2O2S/c1-11(2,3)10-17-6-8(20-10)9(18)16-4-5-19-7-12(13,14)15/h6H,4-5,7H2,1-3H3,(H,16,18)
InChIKeyZZQSFOIZJOHNAV-UHFFFAOYSA-N
XLogP2.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,2-ditert-butyl-1,3-thiazole-5-carboxamide
CID 47398500
N-(2-acetamidoethyl)-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 47398670
Methyl 2-[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]-2-methylpropanoate
CID 47398728
Methyl 2-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-2-methylpropanoate
CID 47426301
2-tert-butyl-N-[2-(diethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 53516078
(2-Tert-butyl-1,3-thiazol-5-yl)-[2-(methoxymethyl)morpholin-4-yl]methanone
CID 72126678
(2-tert-butyl-1,3-thiazol-5-yl)-[(6S)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 129367238
N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide
CID 164633307
N-(2-hydroxyethyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 20060258
2-[[2-(Trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]ethyl nitrate
CID 20060289
2-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 58458786
N-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 68738967

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide (CID 86843633) is 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide is CC(C)(C)c1ncc(C(=O)NCCOCC(F)(F)F)s1.
What is the InChIKey of 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZZQSFOIZJOHNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-11(2,3)10-17-6-8(20-10)9(18)16-4-5-19-7-12(13,14)15/h6H,4-5,7H2,1-3H3,(H,16,18).
What are the key properties of 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 310.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86843633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).