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

C25H35N3O3 — CID 55956856

IUPAC[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
SMILESCc1noc(C)c1COc1cccc(C(=O)N2CCCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C25H35N3O3/c1-19-24(20(2)31-26-19)18-30-23-11-6-10-22(16-23)25(29)28-13-7-12-27(14-15-28)17-21-8-4-3-5-9-21/h6,10-11,16,21H,3-5,7-9,12-15,17-18H2,1-2H3
InChIKeyYXPWQOLUWLNWSF-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.60
Rot. Bonds6

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

[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone (PubChem CID 55956856) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
PubChem CID55956856
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
SMILESCc1noc(C)c1COc1cccc(C(=O)N2CCCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C25H35N3O3/c1-19-24(20(2)31-26-19)18-30-23-11-6-10-22(16-23)25(29)28-13-7-12-27(14-15-28)17-21-8-4-3-5-9-21/h6,10-11,16,21H,3-5,7-9,12-15,17-18H2,1-2H3
InChIKeyYXPWQOLUWLNWSF-UHFFFAOYSA-N
XLogP4.60
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone with MolForge

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Related Compounds

(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-methylpiperazin-1-yl)methanone
CID 7964223
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 43060273
[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]phenyl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 132767463
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 55890801
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]-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 35275053
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55338031
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55863797
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1-methylpiperidin-3-yl)benzamide
CID 71938524

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
The IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone (CID 55956856) is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
The canonical SMILES for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone is Cc1noc(C)c1COc1cccc(C(=O)N2CCCN(CC3CCCCC3)CC2)c1.
What is the InChIKey of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
The InChIKey is YXPWQOLUWLNWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-19-24(20(2)31-26-19)18-30-23-11-6-10-22(16-23)25(29)28-13-7-12-27(14-15-28)17-21-8-4-3-5-9-21/h6,10-11,16,21H,3-5,7-9,12-15,17-18H2,1-2H3.
What are the key properties of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone has a molecular weight of 425.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 55956856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).