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

C19H30N4O3 — CID 137343187

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC1=NOC(CN2CCCN(C(=O)CCc3c(C)noc3C)CC2)C1
InChIInChI=1S/C19H30N4O3/c1-4-16-12-17(26-21-16)13-22-8-5-9-23(11-10-22)19(24)7-6-18-14(2)20-25-15(18)3/h17H,4-13H2,1-3H3
InChIKeyKKTKXXZVXXHVQW-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.31
Rot. Bonds6

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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 137343187) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID137343187
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC1=NOC(CN2CCCN(C(=O)CCc3c(C)noc3C)CC2)C1
InChIInChI=1S/C19H30N4O3/c1-4-16-12-17(26-21-16)13-22-8-5-9-23(11-10-22)19(24)7-6-18-14(2)20-25-15(18)3/h17H,4-13H2,1-3H3
InChIKeyKKTKXXZVXXHVQW-UHFFFAOYSA-N
XLogP2.31
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

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1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
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[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid
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CID 134704709
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 137343187) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is CCC1=NOC(CN2CCCN(C(=O)CCc3c(C)noc3C)CC2)C1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is KKTKXXZVXXHVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-4-16-12-17(26-21-16)13-22-8-5-9-23(11-10-22)19(24)7-6-18-14(2)20-25-15(18)3/h17H,4-13H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 362.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 137343187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).