N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide

C16H17F3N4OS — CID 166415639

IUPACN-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cnc(C2CCC2)s1)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C16H17F3N4OS/c1-2-14(24)23(13-6-7-22(21-13)10-16(17,18)19)9-12-8-20-15(25-12)11-4-3-5-11/h2,6-8,11H,1,3-5,9-10H2
InChIKeyIMHLVSNENMRMLN-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.89
Rot. Bonds6

About N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide

N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 166415639) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide
PubChem CID166415639
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC NameN-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cnc(C2CCC2)s1)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C16H17F3N4OS/c1-2-14(24)23(13-6-7-22(21-13)10-16(17,18)19)9-12-8-20-15(25-12)11-4-3-5-11/h2,6-8,11H,1,3-5,9-10H2
InChIKeyIMHLVSNENMRMLN-UHFFFAOYSA-N
XLogP3.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-methylpyrazol-3-yl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]carbamate
CID 139295156
N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide
CID 166415640
N-methyl-N-(1-methylpyrazol-3-yl)-2-propyl-1,3-thiazole-5-carboxamide
CID 132382365
N-(1-Propan-2-ylpyrazol-3-yl)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 154879501
N-[[2-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]-N-(1-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 166423726

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide (CID 166415639) is N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide is C=CC(=O)N(Cc1cnc(C2CCC2)s1)c1ccn(CC(F)(F)F)n1.
What is the InChIKey of N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is IMHLVSNENMRMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-2-14(24)23(13-6-7-22(21-13)10-16(17,18)19)9-12-8-20-15(25-12)11-4-3-5-11/h2,6-8,11H,1,3-5,9-10H2.
What are the key properties of N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide?
N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 370.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 166415639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).