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

C17H24N4O2 — CID 78835942

IUPAC[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(-n2c(C)cc(C(=O)N3CCCN(C)CC3)c2C)no1
InChIInChI=1S/C17H24N4O2/c1-12-10-15(14(3)21(12)16-11-13(2)23-18-16)17(22)20-7-5-6-19(4)8-9-20/h10-11H,5-9H2,1-4H3
InChIKeyZEQBIBJAICSIBP-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.17
Rot. Bonds2

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

[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78835942) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is [2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78835942
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(-n2c(C)cc(C(=O)N3CCCN(C)CC3)c2C)no1
InChIInChI=1S/C17H24N4O2/c1-12-10-15(14(3)21(12)16-11-13(2)23-18-16)17(22)20-7-5-6-19(4)8-9-20/h10-11H,5-9H2,1-4H3
InChIKeyZEQBIBJAICSIBP-UHFFFAOYSA-N
XLogP2.17
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78835942) is [2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1cc(-n2c(C)cc(C(=O)N3CCCN(C)CC3)c2C)no1.
What is the InChIKey of [2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZEQBIBJAICSIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-10-15(14(3)21(12)16-11-13(2)23-18-16)17(22)20-7-5-6-19(4)8-9-20/h10-11H,5-9H2,1-4H3.
What are the key properties of [2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 316.41 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78835942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).