(6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide

C25H26N4O4 — CID 163209500

About (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide

(6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide (PubChem CID 163209500) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide
• PubChem CID: 163209500
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide
• SMILES: Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC5(CC5)CO4)cc3)cc21
• InChI: InChI=1S/C25H26N4O4/c1-29-20-11-18(6-7-21(20)33-24(29)31)17-4-2-16(3-5-17)10-19(12-26)28-23(30)22-13-27-14-25(8-9-25)15-32-22/h2-7,11,19,22,27H,8-10,13-15H2,1H3,(H,28,30)/t19-,22-/m0/s1
• InChIKey: OTSCJRSMDROYGP-UGKGYDQZSA-N
• XLogP: 2.12
• TPSA: 109.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide?

The IUPAC name of (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide (CID 163209500) is (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide.

What is the SMILES notation for (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide?

The canonical SMILES for (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC5(CC5)CO4)cc3)cc21.

What is the InChIKey of (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide?

The InChIKey is OTSCJRSMDROYGP-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-29-20-11-18(6-7-21(20)33-24(29)31)17-4-2-16(3-5-17)10-19(12-26)28-23(30)22-13-27-14-25(8-9-25)15-32-22/h2-7,11,19,22,27H,8-10,13-15H2,1H3,(H,28,30)/t19-,22-/m0/s1.

What are the key properties of (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide?

(6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide is sourced from PubChem (CID 163209500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).