2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole

C19H18N4O2 — CID 14792326

IUPAC2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCCN(c4nc5ccccc5o4)CC3)nc2c1
InChIInChI=1S/C19H18N4O2/c1-3-8-16-14(6-1)20-18(24-16)22-10-5-11-23(13-12-22)19-21-15-7-2-4-9-17(15)25-19/h1-4,6-9H,5,10-13H2
InChIKeyAOPAUUQFMKOUBS-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.69
Rot. Bonds2

About 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole

2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole (PubChem CID 14792326) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
PubChem CID14792326
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCCN(c4nc5ccccc5o4)CC3)nc2c1
InChIInChI=1S/C19H18N4O2/c1-3-8-16-14(6-1)20-18(24-16)22-10-5-11-23(13-12-22)19-21-15-7-2-4-9-17(15)25-19/h1-4,6-9H,5,10-13H2
InChIKeyAOPAUUQFMKOUBS-UHFFFAOYSA-N
XLogP3.69
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071
2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 171912728
2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-1,3-benzoxazole
CID 154581141
7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
CID 15321742
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzoxazole
CID 51179578
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole
CID 158767798
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole (CID 14792326) is 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole is c1ccc2oc(N3CCCN(c4nc5ccccc5o4)CC3)nc2c1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole?
The InChIKey is AOPAUUQFMKOUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-3-8-16-14(6-1)20-18(24-16)22-10-5-11-23(13-12-22)19-21-15-7-2-4-9-17(15)25-19/h1-4,6-9H,5,10-13H2.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole?
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole has a molecular weight of 334.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 14792326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).