2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid

C16H20N2O2S — CID 39159513

IUPAC2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)N(Cc1ccccc1)Cc1nc(CC(=O)O)cs1
InChIInChI=1S/C16H20N2O2S/c1-12(2)18(9-13-6-4-3-5-7-13)10-15-17-14(11-21-15)8-16(19)20/h3-7,11-12H,8-10H2,1-2H3,(H,19,20)
InChIKeyRBTLQVNYMFKURW-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.18
Rot. Bonds7

About 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159513) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159513
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)N(Cc1ccccc1)Cc1nc(CC(=O)O)cs1
InChIInChI=1S/C16H20N2O2S/c1-12(2)18(9-13-6-4-3-5-7-13)10-15-17-14(11-21-15)8-16(19)20/h3-7,11-12H,8-10H2,1-2H3,(H,19,20)
InChIKeyRBTLQVNYMFKURW-UHFFFAOYSA-N
XLogP3.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 78822945
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
4-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazole-2-carbohydrazide
CID 63568512
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 94970822
2-[2-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94260388
N-benzyl-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 82155194
2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride
CID 82032178
2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid
CID 160979569
N-benzyl-N-propan-2-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 39081023
N-benzyl-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 24609866
2-[2-(2-thiophen-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82088222

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid (CID 39159513) is 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid is CC(C)N(Cc1ccccc1)Cc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is RBTLQVNYMFKURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(2)18(9-13-6-4-3-5-7-13)10-15-17-14(11-21-15)8-16(19)20/h3-7,11-12H,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 304.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).