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

C17H25N5O2 — CID 56778644

IUPAC(5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(Cc3nccn3C(C)C)CC2)no1
InChIInChI=1S/C17H25N5O2/c1-13(2)22-8-5-18-16(22)12-20-6-4-7-21(10-9-20)17(23)15-11-14(3)24-19-15/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3
InChIKeyIBQLTFUXARABGD-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.11
Rot. Bonds4

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

(5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 56778644) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID56778644
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(Cc3nccn3C(C)C)CC2)no1
InChIInChI=1S/C17H25N5O2/c1-13(2)22-8-5-18-16(22)12-20-6-4-7-21(10-9-20)17(23)15-11-14(3)24-19-15/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3
InChIKeyIBQLTFUXARABGD-UHFFFAOYSA-N
XLogP2.11
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 56778644) is (5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(Cc3nccn3C(C)C)CC2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is IBQLTFUXARABGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-13(2)22-8-5-18-16(22)12-20-6-4-7-21(10-9-20)17(23)15-11-14(3)24-19-15/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 331.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56778644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).