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

C17H25N3O3S2 — CID 110646657

IUPAC4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCCc1ccc(S(=O)(=O)N2CCCN(Cc3c(C)noc3C)CC2)s1
InChIInChI=1S/C17H25N3O3S2/c1-4-15-6-7-17(24-15)25(21,22)20-9-5-8-19(10-11-20)12-16-13(2)18-23-14(16)3/h6-7H,4-5,8-12H2,1-3H3
InChIKeyLXDLSNJMYAPGMI-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.81
Rot. Bonds5

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

4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 110646657) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID110646657
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCCc1ccc(S(=O)(=O)N2CCCN(Cc3c(C)noc3C)CC2)s1
InChIInChI=1S/C17H25N3O3S2/c1-4-15-6-7-17(24-15)25(21,22)20-9-5-8-19(10-11-20)12-16-13(2)18-23-14(16)3/h6-7H,4-5,8-12H2,1-3H3
InChIKeyLXDLSNJMYAPGMI-UHFFFAOYSA-N
XLogP2.81
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646655
1-(5-ethylthiophen-2-yl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 113074210
1-benzyl-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 113073930
[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 110645794
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
1-(5-ethylthiophen-2-yl)sulfonyl-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90534071
1-(5-ethylthiophen-2-yl)sulfonyl-4-phenyl-1,4-diazepane
CID 87027489
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34782912
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
5-methyl-3-[[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 26424144
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 90561924

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 110646657) is 4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is CCc1ccc(S(=O)(=O)N2CCCN(Cc3c(C)noc3C)CC2)s1.
What is the InChIKey of 4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is LXDLSNJMYAPGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-4-15-6-7-17(24-15)25(21,22)20-9-5-8-19(10-11-20)12-16-13(2)18-23-14(16)3/h6-7H,4-5,8-12H2,1-3H3.
What are the key properties of 4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 383.54 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 110646657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).