(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide

C25H28N4O4 — CID 170031046

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC(C)(C)CO4)cc3)cc21
InChIInChI=1S/C25H28N4O4/c1-25(2)14-27-13-22(32-15-25)23(30)28-19(12-26)10-16-4-6-17(7-5-16)18-8-9-21-20(11-18)29(3)24(31)33-21/h4-9,11,19,22,27H,10,13-15H2,1-3H3,(H,28,30)/t19-,22-/m0/s1
InChIKeyZMQDGMPZWDQQKD-UGKGYDQZSA-N
MW448.52 g/mol
LogP2.36
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide (PubChem CID 170031046) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide
PubChem CID170031046
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC(C)(C)CO4)cc3)cc21
InChIInChI=1S/C25H28N4O4/c1-25(2)14-27-13-22(32-15-25)23(30)28-19(12-26)10-16-4-6-17(7-5-16)18-8-9-21-20(11-18)29(3)24(31)33-21/h4-9,11,19,22,27H,10,13-15H2,1-3H3,(H,28,30)/t19-,22-/m0/s1
InChIKeyZMQDGMPZWDQQKD-UGKGYDQZSA-N
XLogP2.36
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide (CID 170031046) is (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC(C)(C)CO4)cc3)cc21.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide?
The InChIKey is ZMQDGMPZWDQQKD-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-25(2)14-27-13-22(32-15-25)23(30)28-19(12-26)10-16-4-6-17(7-5-16)18-8-9-21-20(11-18)29(3)24(31)33-21/h4-9,11,19,22,27H,10,13-15H2,1-3H3,(H,28,30)/t19-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 170031046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).