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

C24H26N4O4 — CID 141456532

IUPAC(2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)N4CCCO[C@H](C(N)=O)C4)cc3)cc21
InChIInChI=1S/C24H26N4O4/c1-2-28-20-13-18(8-9-21(20)32-24(28)30)17-6-4-16(5-7-17)12-19(14-25)27-10-3-11-31-22(15-27)23(26)29/h4-9,13,19,22H,2-3,10-12,15H2,1H3,(H2,26,29)/t19-,22-/m0/s1
InChIKeyVGYDJBPJWNLKIC-UGKGYDQZSA-N
MW434.50 g/mol
LogP2.29
Rot. Bonds6

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

(2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 141456532) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID141456532
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)N4CCCO[C@H](C(N)=O)C4)cc3)cc21
InChIInChI=1S/C24H26N4O4/c1-2-28-20-13-18(8-9-21(20)32-24(28)30)17-6-4-16(5-7-17)12-19(14-25)27-10-3-11-31-22(15-27)23(26)29/h4-9,13,19,22H,2-3,10-12,15H2,1H3,(H2,26,29)/t19-,22-/m0/s1
InChIKeyVGYDJBPJWNLKIC-UGKGYDQZSA-N
XLogP2.29
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 141456532) is (2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)N4CCCO[C@H](C(N)=O)C4)cc3)cc21.
What is the InChIKey of (2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is VGYDJBPJWNLKIC-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-2-28-20-13-18(8-9-21(20)32-24(28)30)17-6-4-16(5-7-17)12-19(14-25)27-10-3-11-31-22(15-27)23(26)29/h4-9,13,19,22H,2-3,10-12,15H2,1H3,(H2,26,29)/t19-,22-/m0/s1.
What are the key properties of (2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1S)-1-cyano-2-[4-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 141456532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).