4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid

C22H21F3N6O3S — CID 135440440

IUPAC4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(c1ccc2ncsc2c1)c1nc(NC(C)(C)c2ccccc2)[nH]c(=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N6OS.C2HF3O2/c1-20(2,13-7-5-4-6-8-13)25-17-22-18(24-19(27)23-17)26(3)14-9-10-15-16(11-14)28-12-21-15;3-2(4,5)1(6)7/h4-12H,1-3H3,(H2,22,23,24,25,27);(H,6,7)
InChIKeyUMFKBVKXUIPWGU-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.52
Rot. Bonds5

About 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid

4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 135440440) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID135440440
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.51 g/mol
Exact Mass506.13
IUPAC Name4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(c1ccc2ncsc2c1)c1nc(NC(C)(C)c2ccccc2)[nH]c(=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N6OS.C2HF3O2/c1-20(2,13-7-5-4-6-8-13)25-17-22-18(24-19(27)23-17)26(3)14-9-10-15-16(11-14)28-12-21-15;3-2(4,5)1(6)7/h4-12H,1-3H3,(H2,22,23,24,25,27);(H,6,7)
InChIKeyUMFKBVKXUIPWGU-UHFFFAOYSA-N
XLogP4.52
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid (CID 135440440) is 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid is CN(c1ccc2ncsc2c1)c1nc(NC(C)(C)c2ccccc2)[nH]c(=O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is UMFKBVKXUIPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS.C2HF3O2/c1-20(2,13-7-5-4-6-8-13)25-17-22-18(24-19(27)23-17)26(3)14-9-10-15-16(11-14)28-12-21-15;3-2(4,5)1(6)7/h4-12H,1-3H3,(H2,22,23,24,25,27);(H,6,7).
What are the key properties of 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid?
4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 506.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzothiazol-6-yl(methyl)amino]-6-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135440440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).