5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole

C19H25Cl2N3O3S — CID 95751743

IUPAC5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole
SMILESCC(C)(C)c1cnc(CN2CCCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)o1
InChIInChI=1S/C19H25Cl2N3O3S/c1-19(2,3)17-12-22-18(27-17)13-23-7-4-8-24(10-9-23)28(25,26)14-5-6-15(20)16(21)11-14/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyXWZZWYWUDVYNBF-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.18
Rot. Bonds4

About 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole

5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole (PubChem CID 95751743) has the molecular formula C19H25Cl2N3O3S and a molecular weight of 446.40 g/mol. Its IUPAC name is 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole
PubChem CID95751743
Molecular FormulaC19H25Cl2N3O3S
Molecular Weight446.40 g/mol
Exact Mass445.10
IUPAC Name5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole
SMILESCC(C)(C)c1cnc(CN2CCCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)o1
InChIInChI=1S/C19H25Cl2N3O3S/c1-19(2,3)17-12-22-18(27-17)13-23-7-4-8-24(10-9-23)28(25,26)14-5-6-15(20)16(21)11-14/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyXWZZWYWUDVYNBF-UHFFFAOYSA-N
XLogP4.18
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole (CID 95751743) is 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole is CC(C)(C)c1cnc(CN2CCCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)o1.
What is the InChIKey of 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The InChIKey is XWZZWYWUDVYNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O3S/c1-19(2,3)17-12-22-18(27-17)13-23-7-4-8-24(10-9-23)28(25,26)14-5-6-15(20)16(21)11-14/h5-6,11-12H,4,7-10,13H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole has a molecular weight of 446.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 95751743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).