2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid

C17H22N4O4S — CID 87787228

IUPAC2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid
SMILESCCCCCNC(=O)Nc1ccc(Oc2cnc(N)s2)c(CC(=O)O)c1
InChIInChI=1S/C17H22N4O4S/c1-2-3-4-7-19-17(24)21-12-5-6-13(11(8-12)9-14(22)23)25-15-10-20-16(18)26-15/h5-6,8,10H,2-4,7,9H2,1H3,(H2,18,20)(H,22,23)(H2,19,21,24)
InChIKeyZLYALLXFYBDUFW-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.46
Rot. Bonds9

About 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid

2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid (PubChem CID 87787228) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid
PubChem CID87787228
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid
SMILESCCCCCNC(=O)Nc1ccc(Oc2cnc(N)s2)c(CC(=O)O)c1
InChIInChI=1S/C17H22N4O4S/c1-2-3-4-7-19-17(24)21-12-5-6-13(11(8-12)9-14(22)23)25-15-10-20-16(18)26-15/h5-6,8,10H,2-4,7,9H2,1H3,(H2,18,20)(H,22,23)(H2,19,21,24)
InChIKeyZLYALLXFYBDUFW-UHFFFAOYSA-N
XLogP3.46
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea
CID 54903739
2-(4-aminophenoxy)-N-methyl-5-(pentylcarbamoylamino)benzamide
CID 69144245
1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea
CID 69190108
1-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-3-pentylurea
CID 52627553
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
1-(3H-benzimidazol-5-yl)-3-dodecylurea
CID 58973015
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea
CID 69189342
1-dodecyl-3-phenylurea
CID 3697946
1-(4-aminophenyl)-3-butylurea
CID 28785616
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid (CID 87787228) is 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid is CCCCCNC(=O)Nc1ccc(Oc2cnc(N)s2)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid?
The InChIKey is ZLYALLXFYBDUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-2-3-4-7-19-17(24)21-12-5-6-13(11(8-12)9-14(22)23)25-15-10-20-16(18)26-15/h5-6,8,10H,2-4,7,9H2,1H3,(H2,18,20)(H,22,23)(H2,19,21,24).
What are the key properties of 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid?
2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid has a molecular weight of 378.45 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 87787228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).