[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C19H25N3O5S — CID 43060273

IUPAC[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1noc(C)c1COc1cccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C19H25N3O5S/c1-14-18(15(2)27-20-14)13-26-17-7-4-6-16(12-17)19(23)21-8-5-9-22(11-10-21)28(3,24)25/h4,6-7,12H,5,8-11,13H2,1-3H3
InChIKeyWJSYQGPNAHDVIA-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.98
Rot. Bonds5

About [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 43060273) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID43060273
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1noc(C)c1COc1cccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C19H25N3O5S/c1-14-18(15(2)27-20-14)13-26-17-7-4-6-16(12-17)19(23)21-8-5-9-22(11-10-21)28(3,24)25/h4,6-7,12H,5,8-11,13H2,1-3H3
InChIKeyWJSYQGPNAHDVIA-UHFFFAOYSA-N
XLogP1.98
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 7964223
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55453871
(4-cyclopentylpiperazin-1-yl)-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 134020443
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55863797
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 55956856
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 29097025
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31729088
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 29332836
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872913
(4-methylsulfonylpiperazin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 55822313
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 35275053
[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566022

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 43060273) is [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is Cc1noc(C)c1COc1cccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is WJSYQGPNAHDVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-14-18(15(2)27-20-14)13-26-17-7-4-6-16(12-17)19(23)21-8-5-9-22(11-10-21)28(3,24)25/h4,6-7,12H,5,8-11,13H2,1-3H3.
What are the key properties of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 407.49 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 43060273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).