N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide

C12H17F3N2OS — CID 91767431

IUPACN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide
SMILESCc1nc(C(C)N(C)C(=O)CCC(F)(F)F)c(C)s1
InChIInChI=1S/C12H17F3N2OS/c1-7(11-8(2)19-9(3)16-11)17(4)10(18)5-6-12(13,14)15/h7H,5-6H2,1-4H3
InChIKeyLPWAFYMPDDNVNU-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.62
Rot. Bonds4

About N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide (PubChem CID 91767431) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide
PubChem CID91767431
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide
SMILESCc1nc(C(C)N(C)C(=O)CCC(F)(F)F)c(C)s1
InChIInChI=1S/C12H17F3N2OS/c1-7(11-8(2)19-9(3)16-11)17(4)10(18)5-6-12(13,14)15/h7H,5-6H2,1-4H3
InChIKeyLPWAFYMPDDNVNU-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide?
The IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide (CID 91767431) is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide.
What is the SMILES notation for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide?
The canonical SMILES for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide is Cc1nc(C(C)N(C)C(=O)CCC(F)(F)F)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide?
The InChIKey is LPWAFYMPDDNVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-7(11-8(2)19-9(3)16-11)17(4)10(18)5-6-12(13,14)15/h7H,5-6H2,1-4H3.
What are the key properties of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide?
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide has a molecular weight of 294.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide is sourced from PubChem (CID 91767431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).