2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid

C42H49N9O9S2 — CID 158214262

About 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid

2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 158214262) has the molecular formula C42H49N9O9S2 and a molecular weight of 888.04 g/mol. Its IUPAC name is 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 158214262
• Molecular Formula: C42H49N9O9S2
• Molecular Weight: 888.04 g/mol
• Exact Mass: 887.31
• IUPAC Name: 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid
• SMILES: Cc1ccc(NC(=O)Nc2ncc(CCc3nc(C(=O)O)co3)s2)c(OCC(C)C)c1.Cc1ccc(NC(=O)Nc2ncc(CCc3ncc(C(=O)O)[nH]3)s2)c(OCC(C)C)c1
• InChI: InChI=1S/C21H25N5O4S.C21H24N4O5S/c1-12(2)11-30-17-8-13(3)4-6-15(17)25-20(29)26-21-23-9-14(31-21)5-7-18-22-10-16(24-18)19(27)28;1-12(2)10-29-17-8-13(3)4-6-15(17)24-20(28)25-21-22-9-14(31-21)5-7-18-23-16(11-30-18)19(26)27/h4,6,8-10,12H,5,7,11H2,1-3H3,(H,22,24)(H,27,28)(H2,23,25,26,29);4,6,8-9,11-12H,5,7,10H2,1-3H3,(H,26,27)(H2,22,24,25,28)
• InChIKey: GCLIQPJBIHACPJ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 255.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	888.04
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid (CID 158214262) is 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid is Cc1ccc(NC(=O)Nc2ncc(CCc3nc(C(=O)O)co3)s2)c(OCC(C)C)c1.Cc1ccc(NC(=O)Nc2ncc(CCc3ncc(C(=O)O)[nH]3)s2)c(OCC(C)C)c1.

What is the InChIKey of 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is GCLIQPJBIHACPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S.C21H24N4O5S/c1-12(2)11-30-17-8-13(3)4-6-15(17)25-20(29)26-21-23-9-14(31-21)5-7-18-22-10-16(24-18)19(27)28;1-12(2)10-29-17-8-13(3)4-6-15(17)24-20(28)25-21-22-9-14(31-21)5-7-18-23-16(11-30-18)19(26)27/h4,6,8-10,12H,5,7,11H2,1-3H3,(H,22,24)(H,27,28)(H2,23,25,26,29);4,6,8-9,11-12H,5,7,10H2,1-3H3,(H,26,27)(H2,22,24,25,28).

What are the key properties of 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid?

2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 888.04 g/mol, XLogP of 8.94, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 158214262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).