4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

C18H23N3O5S — CID 110646655

IUPAC4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H23N3O5S/c1-13-16(14(2)26-19-13)11-20-6-3-7-21(9-8-20)27(22,23)15-4-5-17-18(10-15)25-12-24-17/h4-5,10H,3,6-9,11-12H2,1-2H3
InChIKeyAWPRXXMFGCLIIC-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.92
Rot. Bonds4

About 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 110646655) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID110646655
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H23N3O5S/c1-13-16(14(2)26-19-13)11-20-6-3-7-21(9-8-20)27(22,23)15-4-5-17-18(10-15)25-12-24-17/h4-5,10H,3,6-9,11-12H2,1-2H3
InChIKeyAWPRXXMFGCLIIC-UHFFFAOYSA-N
XLogP1.92
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646741
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 46427100
4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646657
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110731011
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-sulfonamide
CID 110870133
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine
CID 113074190
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34782912
3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole
CID 110646668
4-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110423247
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 110646655) is 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is AWPRXXMFGCLIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-13-16(14(2)26-19-13)11-20-6-3-7-21(9-8-20)27(22,23)15-4-5-17-18(10-15)25-12-24-17/h4-5,10H,3,6-9,11-12H2,1-2H3.
What are the key properties of 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 393.47 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 110646655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).