N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid

C18H21F3N4O2S — CID 166268998

IUPACN-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(CC(C)NCc2ccc3scnc3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4S.C2HF3O2/c1-11-6-13(3)20(19-11)9-12(2)17-8-14-4-5-16-15(7-14)18-10-21-16;3-2(4,5)1(6)7/h4-7,10,12,17H,8-9H2,1-3H3;(H,6,7)
InChIKeyUEMVGOZRPQTPKZ-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.92
Rot. Bonds5

About N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid

N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 166268998) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID166268998
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC NameN-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(CC(C)NCc2ccc3scnc3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4S.C2HF3O2/c1-11-6-13(3)20(19-11)9-12(2)17-8-14-4-5-16-15(7-14)18-10-21-16;3-2(4,5)1(6)7/h4-7,10,12,17H,8-9H2,1-3H3;(H,6,7)
InChIKeyUEMVGOZRPQTPKZ-UHFFFAOYSA-N
XLogP3.92
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid (CID 166268998) is N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid is Cc1cc(C)n(CC(C)NCc2ccc3scnc3c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UEMVGOZRPQTPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S.C2HF3O2/c1-11-6-13(3)20(19-11)9-12(2)17-8-14-4-5-16-15(7-14)18-10-21-16;3-2(4,5)1(6)7/h4-7,10,12,17H,8-9H2,1-3H3;(H,6,7).
What are the key properties of N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid?
N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 414.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-ylmethyl)-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166268998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).