N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide

C25H26N4O3 — CID 53320224

IUPACN-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide
SMILESC[C@@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIInChI=1S/C25H26N4O3/c1-17(15-26)28-25(30)21-4-2-3-20(13-21)23-14-24(32-29-23)19-7-5-18(6-8-19)16-27-22-9-11-31-12-10-22/h2-8,13-14,17,22,27H,9-12,16H2,1H3,(H,28,30)/t17-/m0/s1
InChIKeyLSEXYAQECWMUPY-KRWDZBQOSA-N
MW430.51 g/mol
LogP3.92
Rot. Bonds7

About N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide

N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide (PubChem CID 53320224) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide
PubChem CID53320224
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide
SMILESC[C@@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIInChI=1S/C25H26N4O3/c1-17(15-26)28-25(30)21-4-2-3-20(13-21)23-14-24(32-29-23)19-7-5-18(6-8-19)16-27-22-9-11-31-12-10-22/h2-8,13-14,17,22,27H,9-12,16H2,1H3,(H,28,30)/t17-/m0/s1
InChIKeyLSEXYAQECWMUPY-KRWDZBQOSA-N
XLogP3.92
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide (CID 53320224) is N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide is C[C@@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
The InChIKey is LSEXYAQECWMUPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17(15-26)28-25(30)21-4-2-3-20(13-21)23-14-24(32-29-23)19-7-5-18(6-8-19)16-27-22-9-11-31-12-10-22/h2-8,13-14,17,22,27H,9-12,16H2,1H3,(H,28,30)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide has a molecular weight of 430.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 53320224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).