3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile

C27H30N4O3 — CID 10161572

IUPAC3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIInChI=1S/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2
InChIKeyYRLQVFCFBBQNNQ-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.21
Rot. Bonds8

About 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile

3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile (PubChem CID 10161572) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile
PubChem CID10161572
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIInChI=1S/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2
InChIKeyYRLQVFCFBBQNNQ-UHFFFAOYSA-N
XLogP5.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile (CID 10161572) is 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile is N#Cc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1.
What is the InChIKey of 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is YRLQVFCFBBQNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2.
What are the key properties of 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile?
3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 458.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 10161572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).