N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide

C20H27N3O4 — CID 55713294

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCC(C)c1noc(CCCC(=O)NC(C)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C20H27N3O4/c1-13(2)20-22-19(27-23-20)7-4-6-18(24)21-14(3)15-8-9-16-17(12-15)26-11-5-10-25-16/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,21,24)
InChIKeyBXOJJLOSUZKHQI-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.55
Rot. Bonds7

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 55713294) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID55713294
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCC(C)c1noc(CCCC(=O)NC(C)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C20H27N3O4/c1-13(2)20-22-19(27-23-20)7-4-6-18(24)21-14(3)15-8-9-16-17(12-15)26-11-5-10-25-16/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,21,24)
InChIKeyBXOJJLOSUZKHQI-UHFFFAOYSA-N
XLogP3.55
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55593927
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55713645
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 51955789
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39945984
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide
CID 94345223
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91781696
N-[(R)-(4-fluorophenyl)-phenylmethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 51956080
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 92614769

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 55713294) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide is CC(C)c1noc(CCCC(=O)NC(C)c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is BXOJJLOSUZKHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13(2)20-22-19(27-23-20)7-4-6-18(24)21-14(3)15-8-9-16-17(12-15)26-11-5-10-25-16/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,21,24).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 373.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 55713294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).