N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C12H14F3N3S2 — CID 106786087

IUPACN-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1csc(C)n1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H14F3N3S2/c1-3-4-16-10(8-6-19-7(2)18-8)9-5-17-11(20-9)12(13,14)15/h5-6,10,16H,3-4H2,1-2H3
InChIKeyNQAOVPPVORYBES-UHFFFAOYSA-N
MW321.39 g/mol
LogP4.02
Rot. Bonds5

About N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106786087) has the molecular formula C12H14F3N3S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106786087
Molecular FormulaC12H14F3N3S2
Molecular Weight321.39 g/mol
Exact Mass321.06
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1csc(C)n1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H14F3N3S2/c1-3-4-16-10(8-6-19-7(2)18-8)9-5-17-11(20-9)12(13,14)15/h5-6,10,16H,3-4H2,1-2H3
InChIKeyNQAOVPPVORYBES-UHFFFAOYSA-N
XLogP4.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106786087) is N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1csc(C)n1)c1cnc(C(F)(F)F)s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is NQAOVPPVORYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S2/c1-3-4-16-10(8-6-19-7(2)18-8)9-5-17-11(20-9)12(13,14)15/h5-6,10,16H,3-4H2,1-2H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 321.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106786087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).