2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid

C16H17N3O2S — CID 166263790

IUPAC2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid
SMILESCC(C)(C#N)c1ncc(CNc2cccc(CC(=O)O)c2)s1
InChIInChI=1S/C16H17N3O2S/c1-16(2,10-17)15-19-9-13(22-15)8-18-12-5-3-4-11(6-12)7-14(20)21/h3-6,9,18H,7-8H2,1-2H3,(H,20,21)
InChIKeyAKJMIFOZLXDPFG-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.18
Rot. Bonds6

About 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid

2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid (PubChem CID 166263790) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid
PubChem CID166263790
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid
SMILESCC(C)(C#N)c1ncc(CNc2cccc(CC(=O)O)c2)s1
InChIInChI=1S/C16H17N3O2S/c1-16(2,10-17)15-19-9-13(22-15)8-18-12-5-3-4-11(6-12)7-14(20)21/h3-6,9,18H,7-8H2,1-2H3,(H,20,21)
InChIKeyAKJMIFOZLXDPFG-UHFFFAOYSA-N
XLogP3.18
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842
2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid
CID 82886893
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid
CID 122569216
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzamide
CID 54868850
5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile
CID 63120652
2-(3-hydrazinylphenyl)acetic acid
CID 57090948
2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid
CID 65350091
2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid
CID 113421766
3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]phenol
CID 43770979
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid (CID 166263790) is 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid is CC(C)(C#N)c1ncc(CNc2cccc(CC(=O)O)c2)s1.
What is the InChIKey of 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid?
The InChIKey is AKJMIFOZLXDPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-16(2,10-17)15-19-9-13(22-15)8-18-12-5-3-4-11(6-12)7-14(20)21/h3-6,9,18H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid?
2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid has a molecular weight of 315.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid is sourced from PubChem (CID 166263790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).