(2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide

C21H22N6O4 — CID 175406416

About (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 175406416) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 175406416
• Molecular Formula: C21H22N6O4
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.17
• IUPAC Name: (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: Cn1c(=O)oc2ccc(-c3nccc(CC(C#N)NC(=O)[C@@H]4CNCCCO4)n3)cc21
• InChI: InChI=1S/C21H22N6O4/c1-27-16-9-13(3-4-17(16)31-21(27)29)19-24-7-5-14(25-19)10-15(11-22)26-20(28)18-12-23-6-2-8-30-18/h3-5,7,9,15,18,23H,2,6,8,10,12H2,1H3,(H,26,28)/t15?,18-/m0/s1
• InChIKey: GEMJBFKYYQXNPB-PKHIMPSTSA-N
• XLogP: 0.52
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide?

The IUPAC name of (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide (CID 175406416) is (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide?

The canonical SMILES for (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide is Cn1c(=O)oc2ccc(-c3nccc(CC(C#N)NC(=O)[C@@H]4CNCCCO4)n3)cc21.

What is the InChIKey of (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide?

The InChIKey is GEMJBFKYYQXNPB-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-27-16-9-13(3-4-17(16)31-21(27)29)19-24-7-5-14(25-19)10-15(11-22)26-20(28)18-12-23-6-2-8-30-18/h3-5,7,9,15,18,23H,2,6,8,10,12H2,1H3,(H,26,28)/t15?,18-/m0/s1.

What are the key properties of (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide?

(2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-4-yl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 175406416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).