[(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

C25H32ClN3O3S — CID 158911020

IUPAC[(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
SMILESCCC(C)[C@H]([NH3+])C(=O)Nc1cc(-c2cnsc2-c2cc(C)c(C)c(OC)c2)ccc1OC.[Cl-]
InChIInChI=1S/C25H31N3O3S.ClH/c1-7-14(2)23(26)25(29)28-20-11-17(8-9-21(20)30-5)19-13-27-32-24(19)18-10-15(3)16(4)22(12-18)31-6;/h8-14,23H,7,26H2,1-6H3,(H,28,29);1H/t14?,23-;/m0./s1
InChIKeyXAVMAZCITFFEMP-YTFJQQKESA-N
MW490.07 g/mol
LogP1.71
Rot. Bonds8

About [(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

[(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 (PubChem CID 158911020) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158911020
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC Name[(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
SMILESCCC(C)[C@H]([NH3+])C(=O)Nc1cc(-c2cnsc2-c2cc(C)c(C)c(OC)c2)ccc1OC.[Cl-]
InChIInChI=1S/C25H31N3O3S.ClH/c1-7-14(2)23(26)25(29)28-20-11-17(8-9-21(20)30-5)19-13-27-32-24(19)18-10-15(3)16(4)22(12-18)31-6;/h8-14,23H,7,26H2,1-6H3,(H,28,29);1H/t14?,23-;/m0./s1
InChIKeyXAVMAZCITFFEMP-YTFJQQKESA-N
XLogP1.71
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(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)-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
[(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
2-amino-3-hydroxy-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]butanamide
CID 76570054
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-methyl-1-oxopentan-2-yl]azanium
CID 58178347
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
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 87103618
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 87207958

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)[C@H]([NH3+])C(=O)Nc1cc(-c2cnsc2-c2cc(C)c(C)c(OC)c2)ccc1OC.[Cl-].
What is the InChIKey of [(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?
The InChIKey is XAVMAZCITFFEMP-YTFJQQKESA-N. The full InChI is InChI=1S/C25H31N3O3S.ClH/c1-7-14(2)23(26)25(29)28-20-11-17(8-9-21(20)30-5)19-13-27-32-24(19)18-10-15(3)16(4)22(12-18)31-6;/h8-14,23H,7,26H2,1-6H3,(H,28,29);1H/t14?,23-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 490.07 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158911020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).