(2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide

C27H26F3N3OS — CID 68767339

IUPAC(2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide
SMILESCNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2nc(C)sc2c1)c1ccccc1
InChIInChI=1S/C27H26F3N3OS/c1-17-32-23-15-11-20(16-24(23)35-17)22(14-10-18-8-12-21(13-9-18)27(28,29)30)33-25(26(34)31-2)19-6-4-3-5-7-19/h3-9,11-13,15-16,22,25,33H,10,14H2,1-2H3,(H,31,34)/t22-,25+/m1/s1
InChIKeyCSHPMTZWRUKXHL-RDGATRHJSA-N
MW497.59 g/mol
LogP6.37
Rot. Bonds8

About (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide

(2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide (PubChem CID 68767339) has the molecular formula C27H26F3N3OS and a molecular weight of 497.59 g/mol. Its IUPAC name is (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide
PubChem CID68767339
Molecular FormulaC27H26F3N3OS
Molecular Weight497.59 g/mol
Exact Mass497.17
IUPAC Name(2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide
SMILESCNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2nc(C)sc2c1)c1ccccc1
InChIInChI=1S/C27H26F3N3OS/c1-17-32-23-15-11-20(16-24(23)35-17)22(14-10-18-8-12-21(13-9-18)27(28,29)30)33-25(26(34)31-2)19-6-4-3-5-7-19/h3-9,11-13,15-16,22,25,33H,10,14H2,1-2H3,(H,31,34)/t22-,25+/m1/s1
InChIKeyCSHPMTZWRUKXHL-RDGATRHJSA-N
XLogP6.37
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide?
The IUPAC name of (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide (CID 68767339) is (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide is CNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2nc(C)sc2c1)c1ccccc1.
What is the InChIKey of (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide?
The InChIKey is CSHPMTZWRUKXHL-RDGATRHJSA-N. The full InChI is InChI=1S/C27H26F3N3OS/c1-17-32-23-15-11-20(16-24(23)35-17)22(14-10-18-8-12-21(13-9-18)27(28,29)30)33-25(26(34)31-2)19-6-4-3-5-7-19/h3-9,11-13,15-16,22,25,33H,10,14H2,1-2H3,(H,31,34)/t22-,25+/m1/s1.
What are the key properties of (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide?
(2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide has a molecular weight of 497.59 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide is sourced from PubChem (CID 68767339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).