2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C24H30N4O4S2 — CID 59758883

IUPAC2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCOc2ccc(OC)cc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1
InChIInChI=1S/C24H30N4O4S2/c1-5-17-14-25-22(26-15-17)28(12-13-32-20-8-6-19(31-4)7-9-20)11-10-18-16-33-23(27-18)34-24(2,3)21(29)30/h6-9,14-16H,5,10-13H2,1-4H3,(H,29,30)
InChIKeyWMHXJQNTHZWIDA-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.59
Rot. Bonds13

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59758883) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59758883
Molecular FormulaC24H30N4O4S2
Molecular Weight502.66 g/mol
Exact Mass502.17
IUPAC Name2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCOc2ccc(OC)cc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1
InChIInChI=1S/C24H30N4O4S2/c1-5-17-14-25-22(26-15-17)28(12-13-32-20-8-6-19(31-4)7-9-20)11-10-18-16-33-23(27-18)34-24(2,3)21(29)30/h6-9,14-16H,5,10-13H2,1-4H3,(H,29,30)
InChIKeyWMHXJQNTHZWIDA-UHFFFAOYSA-N
XLogP4.59
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759181
2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759444
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide
CID 67396438
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide
CID 67396955
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propylphenyl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759268
2-[[4-[2-[3-cyclohexyloxypropyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759156
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(2-methylpropyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758858
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67400186
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67400315
2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67397592
2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 143224614
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59758883) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCc1cnc(N(CCOc2ccc(OC)cc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1.
What is the InChIKey of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is WMHXJQNTHZWIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-5-17-14-25-22(26-15-17)28(12-13-32-20-8-6-19(31-4)7-9-20)11-10-18-16-33-23(27-18)34-24(2,3)21(29)30/h6-9,14-16H,5,10-13H2,1-4H3,(H,29,30).
What are the key properties of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 502.66 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59758883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).