[4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C21H28N4O3 — CID 46529513

IUPAC[4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCCCCc1noc(CN2CC(C(=O)N3CCCCC3)Oc3ccccc32)n1
InChIInChI=1S/C21H28N4O3/c1-2-3-11-19-22-20(28-23-19)15-25-14-18(21(26)24-12-7-4-8-13-24)27-17-10-6-5-9-16(17)25/h5-6,9-10,18H,2-4,7-8,11-15H2,1H3
InChIKeyIINLXQDOTQRDNO-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.19
Rot. Bonds6

About [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 46529513) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID46529513
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name[4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCCCCc1noc(CN2CC(C(=O)N3CCCCC3)Oc3ccccc32)n1
InChIInChI=1S/C21H28N4O3/c1-2-3-11-19-22-20(28-23-19)15-25-14-18(21(26)24-12-7-4-8-13-24)27-17-10-6-5-9-16(17)25/h5-6,9-10,18H,2-4,7-8,11-15H2,1H3
InChIKeyIINLXQDOTQRDNO-UHFFFAOYSA-N
XLogP3.19
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 42949457
[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 42946093
N-ethyl-N-(2-methylphenyl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 43036486
N-(2,6-diethylphenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668563
4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 71847370
5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126779291
[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 43049730
N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 146142530
[(2R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 97184786
[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944847
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 41250822
2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 25410523

Frequently Asked Questions

What is the IUPAC name of [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 46529513) is [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is CCCCc1noc(CN2CC(C(=O)N3CCCCC3)Oc3ccccc32)n1.
What is the InChIKey of [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is IINLXQDOTQRDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-3-11-19-22-20(28-23-19)15-25-14-18(21(26)24-12-7-4-8-13-24)27-17-10-6-5-9-16(17)25/h5-6,9-10,18H,2-4,7-8,11-15H2,1H3.
What are the key properties of [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 384.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 46529513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).