3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid

C19H26N2O3S — CID 2336957

IUPAC3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCCCCCCNc1nc(-c2ccc(OC)cc2)c(CCC(=O)O)s1
InChIInChI=1S/C19H26N2O3S/c1-3-4-5-6-13-20-19-21-18(16(25-19)11-12-17(22)23)14-7-9-15(24-2)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHUYMXMIEXDABLX-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.83
Rot. Bonds11

About 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid

3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 2336957) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID2336957
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCCCCCCNc1nc(-c2ccc(OC)cc2)c(CCC(=O)O)s1
InChIInChI=1S/C19H26N2O3S/c1-3-4-5-6-13-20-19-21-18(16(25-19)11-12-17(22)23)14-7-9-15(24-2)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHUYMXMIEXDABLX-UHFFFAOYSA-N
XLogP4.83
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-4-(4-methoxy-phenyl)-thiazol-2-ylamine
CID 828523
4-{[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 24776309
2-{2-[(2-Methoxyphenyl)amino]-4-phenyl-1,3-thiazol-5-yl}acetic acid
CID 4095384
4-[4-(difluoromethoxy)phenyl]-N-ethyl-5-methyl-1,3-thiazol-2-amine
CID 2443333
Methyl 3-[4-(4-methoxyphenyl)-2-(phenylamino)-1,3-thiazol-5-yl]propanoate
CID 1861424
3-[2-(Cyclohexylamino)-4-(4-methoxyphenyl)-5-thiazolyl]propanoic acid methyl ester
CID 2384164
N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methyl-2-oxononanediamide
CID 9822443
1-[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methylguanidine
CID 9999107
1-[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine
CID 10318585
1-[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine
CID 10429998
3-(3-Fluoro-4-methoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 10479802
5-benzyl-N-[(4-methoxyphenyl)methyl]-4-phenyl-thiazol-2-amine
CID 72706125

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid (CID 2336957) is 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid is CCCCCCNc1nc(-c2ccc(OC)cc2)c(CCC(=O)O)s1.
What is the InChIKey of 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is HUYMXMIEXDABLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-3-4-5-6-13-20-19-21-18(16(25-19)11-12-17(22)23)14-7-9-15(24-2)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid?
3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 362.50 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hexylamino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 2336957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).