2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C23H34N6O2 — CID 165401417

IUPAC2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCN(C)CC3)CC2)n1
InChIInChI=1S/C23H34N6O2/c1-4-21-24-15-19(20-14-17(2)26-31-20)23(25-21)18-6-10-28(11-7-18)16-22(30)29-9-5-8-27(3)12-13-29/h14-15,18H,4-13,16H2,1-3H3
InChIKeyQKSKLXSTBONJJW-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.35
Rot. Bonds5

About 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 165401417) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID165401417
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCN(C)CC3)CC2)n1
InChIInChI=1S/C23H34N6O2/c1-4-21-24-15-19(20-14-17(2)26-31-20)23(25-21)18-6-10-28(11-7-18)16-22(30)29-9-5-8-27(3)12-13-29/h14-15,18H,4-13,16H2,1-3H3
InChIKeyQKSKLXSTBONJJW-UHFFFAOYSA-N
XLogP2.35
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 165401417) is 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCN(C)CC3)CC2)n1.
What is the InChIKey of 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is QKSKLXSTBONJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-4-21-24-15-19(20-14-17(2)26-31-20)23(25-21)18-6-10-28(11-7-18)16-22(30)29-9-5-8-27(3)12-13-29/h14-15,18H,4-13,16H2,1-3H3.
What are the key properties of 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 426.57 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 165401417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).