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

C18H27N5O5S — CID 55574075

IUPAC1-[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
SMILESCCCc1noc(CCC(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n1
InChIInChI=1S/C18H27N5O5S/c1-4-6-15-19-16(28-21-15)7-8-17(24)22-9-5-10-23(12-11-22)29(25,26)18-13(2)20-27-14(18)3/h4-12H2,1-3H3
InChIKeyLZKDUZYIMLOWDU-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.48
Rot. Bonds7

About 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

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 (PubChem CID 55574075) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID55574075
Molecular FormulaC18H27N5O5S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC Name1-[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
SMILESCCCc1noc(CCC(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n1
InChIInChI=1S/C18H27N5O5S/c1-4-6-15-19-16(28-21-15)7-8-17(24)22-9-5-10-23(12-11-22)29(25,26)18-13(2)20-27-14(18)3/h4-12H2,1-3H3
InChIKeyLZKDUZYIMLOWDU-UHFFFAOYSA-N
XLogP1.48
TPSA122.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797691
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]-3-(4-methylphenyl)propan-1-one
CID 18121547
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]piperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24602030
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 30796822
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
N,N-dimethyl-2-[4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 55642320
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1noc(CCC(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n1.
What is the InChIKey of 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?
The InChIKey is LZKDUZYIMLOWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5S/c1-4-6-15-19-16(28-21-15)7-8-17(24)22-9-5-10-23(12-11-22)29(25,26)18-13(2)20-27-14(18)3/h4-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 425.51 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55574075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).