4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one

C9H13ClN4O2 — CID 106958762

IUPAC4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2nnc(CCl)o2)CC1=O
InChIInChI=1S/C9H13ClN4O2/c1-13-3-2-4-14(6-8(13)15)9-12-11-7(5-10)16-9/h2-6H2,1H3
InChIKeyIDHGWIHLPNJDQK-UHFFFAOYSA-N
MW244.68 g/mol
LogP0.48
Rot. Bonds2

About 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one

4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one (PubChem CID 106958762) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one
PubChem CID106958762
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2nnc(CCl)o2)CC1=O
InChIInChI=1S/C9H13ClN4O2/c1-13-3-2-4-14(6-8(13)15)9-12-11-7(5-10)16-9/h2-6H2,1H3
InChIKeyIDHGWIHLPNJDQK-UHFFFAOYSA-N
XLogP0.48
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106957650
4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102891441
2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole
CID 106957694
4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102888293
2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106956316
4-(6-aminopyrazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102846599
2-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)acetic acid
CID 82470813
2-(chloromethyl)-5-(2-propylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106958331
4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891462
4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one
CID 102887796
4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 100652961
2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889111

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one (CID 106958762) is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2nnc(CCl)o2)CC1=O.
What is the InChIKey of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is IDHGWIHLPNJDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-13-3-2-4-14(6-8(13)15)9-12-11-7(5-10)16-9/h2-6H2,1H3.
What are the key properties of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one?
4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 244.68 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 106958762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).