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

C26H30ClN5O2S3 — CID 67400315

About 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

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 (PubChem CID 67400315) has the molecular formula C26H30ClN5O2S3 and a molecular weight of 576.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67400315
• Molecular Formula: C26H30ClN5O2S3
• Molecular Weight: 576.21 g/mol
• Exact Mass: 575.13
• IUPAC Name: 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
• SMILES: CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2sc(-c3ccccc3)nc2C)nc1.Cl
• InChI: InChI=1S/C26H29N5O2S3.ClH/c1-5-18-13-27-24(28-14-18)31(12-11-20-16-34-25(30-20)36-26(3,4)23(32)33)15-21-17(2)29-22(35-21)19-9-7-6-8-10-19;/h6-10,13-14,16H,5,11-12,15H2,1-4H3,(H,32,33);1H
• InChIKey: UBAKVZSOYVWHBL-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 92.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.21
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2sc(-c3ccccc3)nc2C)nc1.Cl.

What is the InChIKey of 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?

The InChIKey is UBAKVZSOYVWHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S3.ClH/c1-5-18-13-27-24(28-14-18)31(12-11-20-16-34-25(30-20)36-26(3,4)23(32)33)15-21-17(2)29-22(35-21)19-9-7-6-8-10-19;/h6-10,13-14,16H,5,11-12,15H2,1-4H3,(H,32,33);1H.

What are the key properties of 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?

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 has a molecular weight of 576.21 g/mol, XLogP of 6.55, 11 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)-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 67400315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).