5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid

C22H19N5O6S — CID 25002598

About 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid

5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (PubChem CID 25002598) has the molecular formula C22H19N5O6S and a molecular weight of 481.49 g/mol. Its IUPAC name is 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
• PubChem CID: 25002598
• Molecular Formula: C22H19N5O6S
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.11
• IUPAC Name: 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
• SMILES: C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)ncn1)c1ccc(C(=O)O)s1
• InChI: InChI=1S/C22H19N5O6S/c1-11(17-5-6-18(34-17)21(30)31)26-20(29)14-8-13(24-10-25-14)19(28)23-9-12-3-4-16-15(7-12)27(2)22(32)33-16/h3-8,10-11H,9H2,1-2H3,(H,23,28)(H,26,29)(H,30,31)/t11-/m0/s1
• InChIKey: RIPZUIJYDABQQB-NSHDSACASA-N
• XLogP: 2.10
• TPSA: 156.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (CID 25002598) is 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)ncn1)c1ccc(C(=O)O)s1.

What is the InChIKey of 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?

The InChIKey is RIPZUIJYDABQQB-NSHDSACASA-N. The full InChI is InChI=1S/C22H19N5O6S/c1-11(17-5-6-18(34-17)21(30)31)26-20(29)14-8-13(24-10-25-14)19(28)23-9-12-3-4-16-15(7-12)27(2)22(32)33-16/h3-8,10-11H,9H2,1-2H3,(H,23,28)(H,26,29)(H,30,31)/t11-/m0/s1.

What are the key properties of 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?

5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid has a molecular weight of 481.49 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25002598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).