1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

C16H20F6N4O4S — CID 154888804

IUPAC1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(CN(C)Cc2sc(C)nc2C)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4S.2C2HF3O2/c1-8-5-13-12(14-8)7-16(4)6-11-9(2)15-10(3)17-11;2*3-2(4,5)1(6)7/h5H,6-7H2,1-4H3,(H,13,14);2*(H,6,7)
InChIKeyQJNACSYJNLADHC-UHFFFAOYSA-N
MW478.42 g/mol
LogP3.69
Rot. Bonds4

About 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888804) has the molecular formula C16H20F6N4O4S and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888804
Molecular FormulaC16H20F6N4O4S
Molecular Weight478.42 g/mol
Exact Mass478.11
IUPAC Name1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(CN(C)Cc2sc(C)nc2C)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4S.2C2HF3O2/c1-8-5-13-12(14-8)7-16(4)6-11-9(2)15-10(3)17-11;2*3-2(4,5)1(6)7/h5H,6-7H2,1-4H3,(H,13,14);2*(H,6,7)
InChIKeyQJNACSYJNLADHC-UHFFFAOYSA-N
XLogP3.69
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154888804) is 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(CN(C)Cc2sc(C)nc2C)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QJNACSYJNLADHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S.2C2HF3O2/c1-8-5-13-12(14-8)7-16(4)6-11-9(2)15-10(3)17-11;2*3-2(4,5)1(6)7/h5H,6-7H2,1-4H3,(H,13,14);2*(H,6,7).
What are the key properties of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 478.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).