3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid

C25H36N2O3S — CID 143127376

IUPAC3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)c1nc(-c2ccc(OCC3CCCCC3)cc2)cs1
InChIInChI=1S/C25H36N2O3S/c1-2-3-4-8-16-27(17-15-24(28)29)25-26-23(19-31-25)21-11-13-22(14-12-21)30-18-20-9-6-5-7-10-20/h11-14,19-20H,2-10,15-18H2,1H3,(H,28,29)
InChIKeyNYKLQDULRZQGTB-UHFFFAOYSA-N
MW444.64 g/mol
LogP6.63
Rot. Bonds13

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

3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid (PubChem CID 143127376) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is 3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid
PubChem CID143127376
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)c1nc(-c2ccc(OCC3CCCCC3)cc2)cs1
InChIInChI=1S/C25H36N2O3S/c1-2-3-4-8-16-27(17-15-24(28)29)25-26-23(19-31-25)21-11-13-22(14-12-21)30-18-20-9-6-5-7-10-20/h11-14,19-20H,2-10,15-18H2,1H3,(H,28,29)
InChIKeyNYKLQDULRZQGTB-UHFFFAOYSA-N
XLogP6.63
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 59520304
3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647790
3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
CID 59520356
3-[cyclopentyl-[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68648226
3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 95507972
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
CID 95507626
4-[[4-(cyclohexylmethoxy)benzoyl]-methylamino]butanoic acid
CID 119172965
3-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]propanoic acid
CID 83967585
1-(cyclohexylmethoxy)-4-pentoxybenzene
CID 90350366
2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid
CID 154458460
2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine
CID 70305796
3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82310449

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid?
The IUPAC name of 3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid (CID 143127376) is 3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid is CCCCCCN(CCC(=O)O)c1nc(-c2ccc(OCC3CCCCC3)cc2)cs1.
What is the InChIKey of 3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid?
The InChIKey is NYKLQDULRZQGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-2-3-4-8-16-27(17-15-24(28)29)25-26-23(19-31-25)21-11-13-22(14-12-21)30-18-20-9-6-5-7-10-20/h11-14,19-20H,2-10,15-18H2,1H3,(H,28,29).
What are the key properties of 3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid?
3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid has a molecular weight of 444.64 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid is sourced from PubChem (CID 143127376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).