2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one

C21H36N4O2 — CID 138038511

IUPAC2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)N1CCCN(Cc2nc(C)c(C)o2)CC1
InChIInChI=1S/C21H36N4O2/c1-5-19-9-6-7-12-25(19)21(26)17(3)24-11-8-10-23(13-14-24)15-20-22-16(2)18(4)27-20/h17,19H,5-15H2,1-4H3
InChIKeyVBXQGDPXKIHVBE-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.98
Rot. Bonds5

About 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one

2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one (PubChem CID 138038511) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
PubChem CID138038511
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)N1CCCN(Cc2nc(C)c(C)o2)CC1
InChIInChI=1S/C21H36N4O2/c1-5-19-9-6-7-12-25(19)21(26)17(3)24-11-8-10-23(13-14-24)15-20-22-16(2)18(4)27-20/h17,19H,5-15H2,1-4H3
InChIKeyVBXQGDPXKIHVBE-UHFFFAOYSA-N
XLogP2.98
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 62310484
4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 42934037
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 138038518
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide
CID 126800813
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 134062684
1-(2-ethylpiperidin-1-yl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]propan-1-one
CID 55865666
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119884318
[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-2-yl]methanol
CID 47523985
1-(2-ethylpiperidin-1-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 111543736
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 95303806
2-amino-1-(2-ethylazepan-1-yl)butan-1-one
CID 115734570
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-(1-hydroxybutan-2-yl)urea
CID 111117354

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one (CID 138038511) is 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one is CCC1CCCCN1C(=O)C(C)N1CCCN(Cc2nc(C)c(C)o2)CC1.
What is the InChIKey of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is VBXQGDPXKIHVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-19-9-6-7-12-25(19)21(26)17(3)24-11-8-10-23(13-14-24)15-20-22-16(2)18(4)27-20/h17,19H,5-15H2,1-4H3.
What are the key properties of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 376.55 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 138038511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).