2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C19H20N4O2 — CID 71941545

IUPAC2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)c2cc(C3CC3)on2)CC1
InChIInChI=1S/C19H20N4O2/c20-13-15-4-1-2-5-17(15)22-8-3-9-23(11-10-22)19(24)16-12-18(25-21-16)14-6-7-14/h1-2,4-5,12,14H,3,6-11H2
InChIKeyIREWGUJUCWZURW-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.78
Rot. Bonds3

About 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile

2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 71941545) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID71941545
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)c2cc(C3CC3)on2)CC1
InChIInChI=1S/C19H20N4O2/c20-13-15-4-1-2-5-17(15)22-8-3-9-23(11-10-22)19(24)16-12-18(25-21-16)14-6-7-14/h1-2,4-5,12,14H,3,6-11H2
InChIKeyIREWGUJUCWZURW-UHFFFAOYSA-N
XLogP2.78
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 71941545) is 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(C(=O)c2cc(C3CC3)on2)CC1.
What is the InChIKey of 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is IREWGUJUCWZURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c20-13-15-4-1-2-5-17(15)22-8-3-9-23(11-10-22)19(24)16-12-18(25-21-16)14-6-7-14/h1-2,4-5,12,14H,3,6-11H2.
What are the key properties of 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 336.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 71941545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).