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

C20H29N3O3S — CID 110646668

IUPAC3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C20H29N3O3S/c1-17-20(18(2)26-21-17)16-22-11-7-12-23(14-13-22)27(24,25)15-6-10-19-8-4-3-5-9-19/h3-5,8-9H,6-7,10-16H2,1-2H3
InChIKeyXACZDJMYTKERLJ-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.76
Rot. Bonds7

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

3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole (PubChem CID 110646668) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole
PubChem CID110646668
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C20H29N3O3S/c1-17-20(18(2)26-21-17)16-22-11-7-12-23(14-13-22)27(24,25)15-6-10-19-8-4-3-5-9-19/h3-5,8-9H,6-7,10-16H2,1-2H3
InChIKeyXACZDJMYTKERLJ-UHFFFAOYSA-N
XLogP2.76
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-[[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 110646440
1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646657
4-[[(5S)-2-benzylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483078
4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646655
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34782912
4-(3-phenylpropylsulfonyl)morpholine
CID 560201
1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine
CID 110398775
1-(cyclopropylmethyl)-4-(3-phenylpropylsulfonyl)piperazine
CID 110708725
(1-butylsulfonylpiperidin-4-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55853034
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone
CID 75527459

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole (CID 110646668) is 3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole is Cc1noc(C)c1CN1CCCN(S(=O)(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
The InChIKey is XACZDJMYTKERLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-17-20(18(2)26-21-17)16-22-11-7-12-23(14-13-22)27(24,25)15-6-10-19-8-4-3-5-9-19/h3-5,8-9H,6-7,10-16H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole has a molecular weight of 391.54 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(3-phenylpropylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 110646668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).