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

C17H22N4O2 — CID 56821525

IUPAC[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESCc1nc(CN2CCCN(C(=O)c3ccccn3)CC2)oc1C
InChIInChI=1S/C17H22N4O2/c1-13-14(2)23-16(19-13)12-20-8-5-9-21(11-10-20)17(22)15-6-3-4-7-18-15/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyBAPOOUFAEPSORP-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.03
Rot. Bonds3

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

[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (PubChem CID 56821525) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
PubChem CID56821525
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESCc1nc(CN2CCCN(C(=O)c3ccccn3)CC2)oc1C
InChIInChI=1S/C17H22N4O2/c1-13-14(2)23-16(19-13)12-20-8-5-9-21(11-10-20)17(22)15-6-3-4-7-18-15/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyBAPOOUFAEPSORP-UHFFFAOYSA-N
XLogP2.03
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (CID 56821525) is [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is Cc1nc(CN2CCCN(C(=O)c3ccccn3)CC2)oc1C.
What is the InChIKey of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The InChIKey is BAPOOUFAEPSORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-14(2)23-16(19-13)12-20-8-5-9-21(11-10-20)17(22)15-6-3-4-7-18-15/h3-4,6-7H,5,8-12H2,1-2H3.
What are the key properties of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone has a molecular weight of 314.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 56821525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).