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

C13H17N3O — CID 174972137

IUPAC2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILESC[C@@H]1CCN(c2nc3ccccc3o2)CCN1
InChIInChI=1S/C13H17N3O/c1-10-6-8-16(9-7-14-10)13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3/t10-/m1/s1
InChIKeyNXMSNNRNRGJWRO-SNVBAGLBSA-N
MW231.30 g/mol
LogP2.02
Rot. Bonds1

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

2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole (PubChem CID 174972137) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
PubChem CID174972137
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILESC[C@@H]1CCN(c2nc3ccccc3o2)CCN1
InChIInChI=1S/C13H17N3O/c1-10-6-8-16(9-7-14-10)13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3/t10-/m1/s1
InChIKeyNXMSNNRNRGJWRO-SNVBAGLBSA-N
XLogP2.02
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 137460010
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
2-(4-phenoxypiperidin-1-yl)-1,3-benzoxazole
CID 155569925
2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole
CID 171328274
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-(1,3-benzoxazol-2-yl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115307563
2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-benzoxazole
CID 70720553
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole (CID 174972137) is 2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole is C[C@@H]1CCN(c2nc3ccccc3o2)CCN1.
What is the InChIKey of 2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole?
The InChIKey is NXMSNNRNRGJWRO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-6-8-16(9-7-14-10)13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole?
2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole has a molecular weight of 231.30 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 174972137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).