[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

C17H18N4O3 — CID 157012907

IUPAC[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1CCCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H18N4O3/c1-12-15(18-11-23-12)16(22)20-7-4-8-21(10-9-20)17-19-13-5-2-3-6-14(13)24-17/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyLXTFTWRNFLWZKQ-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.48
Rot. Bonds2

About [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 157012907) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
PubChem CID157012907
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1CCCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H18N4O3/c1-12-15(18-11-23-12)16(22)20-7-4-8-21(10-9-20)17-19-13-5-2-3-6-14(13)24-17/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyLXTFTWRNFLWZKQ-UHFFFAOYSA-N
XLogP2.48
TPSA75.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138384993
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
(2-amino-5-methyl-1H-imidazol-4-yl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone
CID 166613008
3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
CID 138379830
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 157014503
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 163311949
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
CID 166471741
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
CID 166600288
N-[1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 90653842
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 131899516

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (CID 157012907) is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is Cc1ocnc1C(=O)N1CCCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is LXTFTWRNFLWZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-12-15(18-11-23-12)16(22)20-7-4-8-21(10-9-20)17-19-13-5-2-3-6-14(13)24-17/h2-3,5-6,11H,4,7-10H2,1H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 326.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 157012907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).