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

C22H26N4O2S2 — CID 143224614

IUPAC2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(-c2ccc(C)cc2)cn1
InChIInChI=1S/C22H26N4O2S2/c1-5-26(11-10-18-14-29-21(25-18)30-22(3,4)19(27)28)20-23-12-17(13-24-20)16-8-6-15(2)7-9-16/h6-9,12-14H,5,10-11H2,1-4H3,(H,27,28)
InChIKeyKMJUBBZTSVWUHA-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.93
Rot. Bonds9

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

2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 143224614) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID143224614
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(-c2ccc(C)cc2)cn1
InChIInChI=1S/C22H26N4O2S2/c1-5-26(11-10-18-14-29-21(25-18)30-22(3,4)19(27)28)20-23-12-17(13-24-20)16-8-6-15(2)7-9-16/h6-9,12-14H,5,10-11H2,1-4H3,(H,27,28)
InChIKeyKMJUBBZTSVWUHA-UHFFFAOYSA-N
XLogP4.93
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759131
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-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide
CID 67396438
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide
CID 67396955
2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
CID 67396909
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758883
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)-[(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-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759444
2-methyl-2-[[4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758953

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 143224614) is 2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(-c2ccc(C)cc2)cn1.
What is the InChIKey of 2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is KMJUBBZTSVWUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-5-26(11-10-18-14-29-21(25-18)30-22(3,4)19(27)28)20-23-12-17(13-24-20)16-8-6-15(2)7-9-16/h6-9,12-14H,5,10-11H2,1-4H3,(H,27,28).
What are the key properties of 2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 442.61 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 143224614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).