methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate

C15H23N3O6S — CID 110797691

IUPACmethyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C15H23N3O6S/c1-11-15(12(2)24-16-11)25(21,22)18-8-4-7-17(9-10-18)13(19)5-6-14(20)23-3/h4-10H2,1-3H3
InChIKeyZCLIJZGIQIIONV-UHFFFAOYSA-N
MW373.43 g/mol
LogP0.47
Rot. Bonds5

About methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate

methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate (PubChem CID 110797691) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate
PubChem CID110797691
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Namemethyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C15H23N3O6S/c1-11-15(12(2)24-16-11)25(21,22)18-8-4-7-17(9-10-18)13(19)5-6-14(20)23-3/h4-10H2,1-3H3
InChIKeyZCLIJZGIQIIONV-UHFFFAOYSA-N
XLogP0.47
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutanoate
CID 9151213
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate
CID 55451925
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55574075
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
methyl 4-oxo-4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butanoate
CID 110817933
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 18121547
4-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120587450
(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 119275466
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811197

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate (CID 110797691) is methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCN(S(=O)(=O)c2c(C)noc2C)CC1.
What is the InChIKey of methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The InChIKey is ZCLIJZGIQIIONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-11-15(12(2)24-16-11)25(21,22)18-8-4-7-17(9-10-18)13(19)5-6-14(20)23-3/h4-10H2,1-3H3.
What are the key properties of methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate has a molecular weight of 373.43 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110797691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).