5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole

C15H21N3O — CID 82500384

IUPAC5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(C(C)N3CCCNCC3)ccc2o1
InChIInChI=1S/C15H21N3O/c1-11(18-8-3-6-16-7-9-18)13-4-5-15-14(10-13)17-12(2)19-15/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyZTOFAMCBPIUTOG-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.49
Rot. Bonds2

About 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole

5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole (PubChem CID 82500384) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
PubChem CID82500384
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(C(C)N3CCCNCC3)ccc2o1
InChIInChI=1S/C15H21N3O/c1-11(18-8-3-6-16-7-9-18)13-4-5-15-14(10-13)17-12(2)19-15/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyZTOFAMCBPIUTOG-UHFFFAOYSA-N
XLogP2.49
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(1-piperazin-1-ylpropyl)-1,3-benzoxazole
CID 82500379
1-(1-naphthalen-2-ylethyl)-1,4-diazepane
CID 61058086
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
CID 82500375
1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
CID 3804536
4-[1-(1,4-diazepan-1-yl)ethyl]phenol
CID 61057495
5-fluoro-2-(1-piperazin-1-ylethyl)-1,3-benzoxazole
CID 64793788
2-methyl-6-(1-piperazin-1-ylethyl)-1H-benzimidazole
CID 82497698
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
3-methyl-5-(1-piperazin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82500900
5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 82500606
2-methyl-6-(2-piperazin-1-ylpropyl)-1,3-benzoxazole
CID 82500389
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole?
The IUPAC name of 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole (CID 82500384) is 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole is Cc1nc2cc(C(C)N3CCCNCC3)ccc2o1.
What is the InChIKey of 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole?
The InChIKey is ZTOFAMCBPIUTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11(18-8-3-6-16-7-9-18)13-4-5-15-14(10-13)17-12(2)19-15/h4-5,10-11,16H,3,6-9H2,1-2H3.
What are the key properties of 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole?
5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole has a molecular weight of 259.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 82500384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).