1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol

C13H17N3O2S — CID 171858752

IUPAC1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C13H17N3O2S/c1-15-6-11(17)12(18)9-4-2-8(3-5-9)10-7-19-13(14)16-10/h2-5,7,11-12,15,17-18H,6H2,1H3,(H2,14,16)
InChIKeyYHSJHXJOOQREQW-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.01
Rot. Bonds5

About 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol

1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol (PubChem CID 171858752) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol
PubChem CID171858752
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C13H17N3O2S/c1-15-6-11(17)12(18)9-4-2-8(3-5-9)10-7-19-13(14)16-10/h2-5,7,11-12,15,17-18H,6H2,1H3,(H2,14,16)
InChIKeyYHSJHXJOOQREQW-UHFFFAOYSA-N
XLogP1.01
TPSA91.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propane-1,2,3-triol
CID 170818652
4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901779
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
9H-fluoren-9-ylmethyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170834987
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-amine
CID 3762953
3-(methylamino)-1-(4-propylphenyl)propane-1,2-diol
CID 171857789
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propanamide
CID 896768
ethane;4-phenyl-1,3-thiazol-2-amine
CID 91233366
4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine
CID 18526481
1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol
CID 171859277
1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859140

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol (CID 171858752) is 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1ccc(-c2csc(N)n2)cc1.
What is the InChIKey of 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol?
The InChIKey is YHSJHXJOOQREQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15-6-11(17)12(18)9-4-2-8(3-5-9)10-7-19-13(14)16-10/h2-5,7,11-12,15,17-18H,6H2,1H3,(H2,14,16).
What are the key properties of 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol?
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol has a molecular weight of 279.37 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171858752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).