[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea

C19H26N6O3 — CID 23760732

IUPAC[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
SMILESCC(C)(NC(N)=O)C(=O)N1CCCN(Cc2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H26N6O3/c1-19(2,22-18(20)27)17(26)25-10-6-9-24(11-12-25)13-15-21-16(28-23-15)14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3,(H3,20,22,27)
InChIKeyKOEGQRFBSTWQBE-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.22
Rot. Bonds5

About [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea

[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea (PubChem CID 23760732) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea.

Molecular Properties

Compound Name[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
PubChem CID23760732
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
SMILESCC(C)(NC(N)=O)C(=O)N1CCCN(Cc2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H26N6O3/c1-19(2,22-18(20)27)17(26)25-10-6-9-24(11-12-25)13-15-21-16(28-23-15)14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3,(H3,20,22,27)
InChIKeyKOEGQRFBSTWQBE-UHFFFAOYSA-N
XLogP1.22
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea?
The IUPAC name of [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea (CID 23760732) is [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea.
What is the SMILES notation for [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea?
The canonical SMILES for [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea is CC(C)(NC(N)=O)C(=O)N1CCCN(Cc2noc(-c3ccccc3)n2)CC1.
What is the InChIKey of [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea?
The InChIKey is KOEGQRFBSTWQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-19(2,22-18(20)27)17(26)25-10-6-9-24(11-12-25)13-15-21-16(28-23-15)14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3,(H3,20,22,27).
What are the key properties of [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea?
[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea has a molecular weight of 386.46 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea is sourced from PubChem (CID 23760732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).