5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole

C16H29N3O4S — CID 95751862

IUPAC5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole
SMILESCOCCS(=O)(=O)N1CCCN(Cc2ncc(C(C)(C)C)o2)CC1
InChIInChI=1S/C16H29N3O4S/c1-16(2,3)14-12-17-15(23-14)13-18-6-5-7-19(9-8-18)24(20,21)11-10-22-4/h12H,5-11,13H2,1-4H3
InChIKeyHSGHSFHTJBJVDS-UHFFFAOYSA-N
MW359.49 g/mol
LogP1.46
Rot. Bonds6

About 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole

5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole (PubChem CID 95751862) has the molecular formula C16H29N3O4S and a molecular weight of 359.49 g/mol. Its IUPAC name is 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole
PubChem CID95751862
Molecular FormulaC16H29N3O4S
Molecular Weight359.49 g/mol
Exact Mass359.19
IUPAC Name5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole
SMILESCOCCS(=O)(=O)N1CCCN(Cc2ncc(C(C)(C)C)o2)CC1
InChIInChI=1S/C16H29N3O4S/c1-16(2,3)14-12-17-15(23-14)13-18-6-5-7-19(9-8-18)24(20,21)11-10-22-4/h12H,5-11,13H2,1-4H3
InChIKeyHSGHSFHTJBJVDS-UHFFFAOYSA-N
XLogP1.46
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
CID 95751860
5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole
CID 95751743
4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 55626280
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95751863
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylbutan-1-one
CID 95751939
4-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55625627
2-[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]ethanol
CID 63310144
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 95751637
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 95751934
5-tert-butyl-2-[[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]methyl]-1,3-oxazole
CID 95299593
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]piperidine-3-carbaldehyde
CID 62655137
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 95751894

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole (CID 95751862) is 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole is COCCS(=O)(=O)N1CCCN(Cc2ncc(C(C)(C)C)o2)CC1.
What is the InChIKey of 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The InChIKey is HSGHSFHTJBJVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4S/c1-16(2,3)14-12-17-15(23-14)13-18-6-5-7-19(9-8-18)24(20,21)11-10-22-4/h12H,5-11,13H2,1-4H3.
What are the key properties of 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole has a molecular weight of 359.49 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 95751862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).