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

C15H21N3O — CID 82500375

IUPAC5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(CCN3CCCNCC3)ccc2o1
InChIInChI=1S/C15H21N3O/c1-12-17-14-11-13(3-4-15(14)19-12)5-9-18-8-2-6-16-7-10-18/h3-4,11,16H,2,5-10H2,1H3
InChIKeyTZYDFJNJLVDKDL-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.97
Rot. Bonds3

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

5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole (PubChem CID 82500375) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
PubChem CID82500375
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(CCN3CCCNCC3)ccc2o1
InChIInChI=1S/C15H21N3O/c1-12-17-14-11-13(3-4-15(14)19-12)5-9-18-8-2-6-16-7-10-18/h3-4,11,16H,2,5-10H2,1H3
InChIKeyTZYDFJNJLVDKDL-UHFFFAOYSA-N
XLogP1.97
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole
CID 98033974
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
2-methyl-N-(2-piperazin-1-ylethyl)-1,3-benzoxazol-5-amine
CID 115230302
5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 98033822
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
2-methyl-N-(piperazin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 115229812
5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole
CID 83949548
5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
CID 82500384
4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
CID 83949534
2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
CID 112719850
2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 83949516
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole?
The IUPAC name of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole (CID 82500375) is 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole is Cc1nc2cc(CCN3CCCNCC3)ccc2o1.
What is the InChIKey of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole?
The InChIKey is TZYDFJNJLVDKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12-17-14-11-13(3-4-15(14)19-12)5-9-18-8-2-6-16-7-10-18/h3-4,11,16H,2,5-10H2,1H3.
What are the key properties of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole?
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole has a molecular weight of 259.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 82500375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).