N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide

C27H21N5O2 — CID 510927

IUPACN-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide
SMILESCn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccccc5)c4)o3)cc21
InChIInChI=1S/C27H21N5O2/c1-32-17-21(14-28)23-11-10-22(13-24(23)32)31-27-30-16-25(34-27)20-9-5-6-18(12-20)15-29-26(33)19-7-3-2-4-8-19/h2-13,16-17H,15H2,1H3,(H,29,33)(H,30,31)
InChIKeyLHVSUNXSDJXWDG-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.38
Rot. Bonds6

About N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide

N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide (PubChem CID 510927) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide
PubChem CID510927
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC NameN-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide
SMILESCn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccccc5)c4)o3)cc21
InChIInChI=1S/C27H21N5O2/c1-32-17-21(14-28)23-11-10-22(13-24(23)32)31-27-30-16-25(34-27)20-9-5-6-18(12-20)15-29-26(33)19-7-3-2-4-8-19/h2-13,16-17H,15H2,1H3,(H,29,33)(H,30,31)
InChIKeyLHVSUNXSDJXWDG-UHFFFAOYSA-N
XLogP5.38
TPSA95.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide (CID 510927) is N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide is Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccccc5)c4)o3)cc21.
What is the InChIKey of N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide?
The InChIKey is LHVSUNXSDJXWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-32-17-21(14-28)23-11-10-22(13-24(23)32)31-27-30-16-25(34-27)20-9-5-6-18(12-20)15-29-26(33)19-7-3-2-4-8-19/h2-13,16-17H,15H2,1H3,(H,29,33)(H,30,31).
What are the key properties of N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide?
N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide has a molecular weight of 447.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 510927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).