(2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C27H23F3N6O2S — CID 88574946

IUPAC(2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESNc1nc2ccc(OCc3cn([C@@H](Cc4ccccc4)C(=O)NCc4ccc(C(F)(F)F)cc4)nn3)cc2s1
InChIInChI=1S/C27H23F3N6O2S/c28-27(29,30)19-8-6-18(7-9-19)14-32-25(37)23(12-17-4-2-1-3-5-17)36-15-20(34-35-36)16-38-21-10-11-22-24(13-21)39-26(31)33-22/h1-11,13,15,23H,12,14,16H2,(H2,31,33)(H,32,37)/t23-/m0/s1
InChIKeyAJHVNAYIHRLONU-QHCPKHFHSA-N
MW552.58 g/mol
LogP5.17
Rot. Bonds9

About (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

(2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 88574946) has the molecular formula C27H23F3N6O2S and a molecular weight of 552.58 g/mol. Its IUPAC name is (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID88574946
Molecular FormulaC27H23F3N6O2S
Molecular Weight552.58 g/mol
Exact Mass552.16
IUPAC Name(2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESNc1nc2ccc(OCc3cn([C@@H](Cc4ccccc4)C(=O)NCc4ccc(C(F)(F)F)cc4)nn3)cc2s1
InChIInChI=1S/C27H23F3N6O2S/c28-27(29,30)19-8-6-18(7-9-19)14-32-25(37)23(12-17-4-2-1-3-5-17)36-15-20(34-35-36)16-38-21-10-11-22-24(13-21)39-26(31)33-22/h1-11,13,15,23H,12,14,16H2,(H2,31,33)(H,32,37)/t23-/m0/s1
InChIKeyAJHVNAYIHRLONU-QHCPKHFHSA-N
XLogP5.17
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
CID 68768296
3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
CID 68768863
N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
CID 68764404
methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 68765526
2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764308
2-[[3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764310
ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate
CID 71216718
6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 159295271
(2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride
CID 155555161
2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-phenylpropanoic acid
CID 68764232
2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid
CID 59552592
methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 86630209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 88574946) is (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is Nc1nc2ccc(OCc3cn([C@@H](Cc4ccccc4)C(=O)NCc4ccc(C(F)(F)F)cc4)nn3)cc2s1.
What is the InChIKey of (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is AJHVNAYIHRLONU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F3N6O2S/c28-27(29,30)19-8-6-18(7-9-19)14-32-25(37)23(12-17-4-2-1-3-5-17)36-15-20(34-35-36)16-38-21-10-11-22-24(13-21)39-26(31)33-22/h1-11,13,15,23H,12,14,16H2,(H2,31,33)(H,32,37)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
(2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 552.58 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 88574946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).