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

C15H19F3N2S — CID 130390607

IUPACN-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine
SMILESC=C(/C=C(\C=C/C)c1ncc(C(CC)NC)s1)C(F)(F)F
InChIInChI=1S/C15H19F3N2S/c1-5-7-11(8-10(3)15(16,17)18)14-20-9-13(21-14)12(6-2)19-4/h5,7-9,12,19H,3,6H2,1-2,4H3/b7-5-,11-8+
InChIKeyRFCZCHCJKXIFIQ-UKJSTWFMSA-N
MW316.39 g/mol
LogP4.89
Rot. Bonds6

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

N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine (PubChem CID 130390607) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine
PubChem CID130390607
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC NameN-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine
SMILESC=C(/C=C(\C=C/C)c1ncc(C(CC)NC)s1)C(F)(F)F
InChIInChI=1S/C15H19F3N2S/c1-5-7-11(8-10(3)15(16,17)18)14-20-9-13(21-14)12(6-2)19-4/h5,7-9,12,19H,3,6H2,1-2,4H3/b7-5-,11-8+
InChIKeyRFCZCHCJKXIFIQ-UKJSTWFMSA-N
XLogP4.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine?
The IUPAC name of N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine (CID 130390607) is N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine.
What is the SMILES notation for N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine?
The canonical SMILES for N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine is C=C(/C=C(\C=C/C)c1ncc(C(CC)NC)s1)C(F)(F)F.
What is the InChIKey of N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine?
The InChIKey is RFCZCHCJKXIFIQ-UKJSTWFMSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-5-7-11(8-10(3)15(16,17)18)14-20-9-13(21-14)12(6-2)19-4/h5,7-9,12,19H,3,6H2,1-2,4H3/b7-5-,11-8+.
What are the key properties of N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine?
N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine has a molecular weight of 316.39 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]propan-1-amine is sourced from PubChem (CID 130390607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).