[(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride

C27H28ClN3O3S — CID 159338348

IUPAC[(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride
SMILESCOc1ccc(-c2cnsc2-c2cc(C)c(C)c(OC)c2)cc1NC(=O)[C@@H]([NH3+])c1ccccc1.[Cl-]
InChIInChI=1S/C27H27N3O3S.ClH/c1-16-12-20(14-24(33-4)17(16)2)26-21(15-29-34-26)19-10-11-23(32-3)22(13-19)30-27(31)25(28)18-8-6-5-7-9-18;/h5-15,25H,28H2,1-4H3,(H,30,31);1H/t25-;/m0./s1
InChIKeyKWDMQYZELIZSLA-UQIIZPHYSA-N
MW510.06 g/mol
LogP2.04
Rot. Bonds7

About [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride

[(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride (PubChem CID 159338348) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride
PubChem CID159338348
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC Name[(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride
SMILESCOc1ccc(-c2cnsc2-c2cc(C)c(C)c(OC)c2)cc1NC(=O)[C@@H]([NH3+])c1ccccc1.[Cl-]
InChIInChI=1S/C27H27N3O3S.ClH/c1-16-12-20(14-24(33-4)17(16)2)26-21(15-29-34-26)19-10-11-23(32-3)22(13-19)30-27(31)25(28)18-8-6-5-7-9-18;/h5-15,25H,28H2,1-4H3,(H,30,31);1H/t25-;/m0./s1
InChIKeyKWDMQYZELIZSLA-UQIIZPHYSA-N
XLogP2.04
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 158911020
[(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 158967705
[(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride
CID 158821119
(2R)-2-amino-N-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl]-3-(3H-pyrrol-4-yl)propanamide
CID 162173210
CID 87134307
CID 87134307
2-amino-3-hydroxy-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]butanamide
CID 76570054
2-amino-3-(1H-imidazol-5-yl)-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]propanamide
CID 76570071
[5-amino-1-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazol-4-yl]anilino]-1,5-dioxopentan-2-yl]azanium chloride
CID 123425049
[6-amino-1-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazol-4-yl]anilino]-1-oxohexan-2-yl]azanium chloride
CID 123184630
3-amino-3-hydroxy-N-[2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,2-thiazol-5-yl]phenyl]propanamide
CID 66744969
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-2-phenylacetamide
CID 58712186
1-(2-methoxy-5-phenylphenyl)-3-(2-methylphenyl)urea
CID 2237740

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride?
The IUPAC name of [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride (CID 159338348) is [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride.
What is the SMILES notation for [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride?
The canonical SMILES for [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride is COc1ccc(-c2cnsc2-c2cc(C)c(C)c(OC)c2)cc1NC(=O)[C@@H]([NH3+])c1ccccc1.[Cl-].
What is the InChIKey of [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride?
The InChIKey is KWDMQYZELIZSLA-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H27N3O3S.ClH/c1-16-12-20(14-24(33-4)17(16)2)26-21(15-29-34-26)19-10-11-23(32-3)22(13-19)30-27(31)25(28)18-8-6-5-7-9-18;/h5-15,25H,28H2,1-4H3,(H,30,31);1H/t25-;/m0./s1.
What are the key properties of [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride?
[(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride has a molecular weight of 510.06 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride is sourced from PubChem (CID 159338348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).