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

C20H21F3N4O3S — CID 33374420

IUPAC3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H21F3N4O3S/c1-13-19(14(2)30-25-13)31(28,29)27-9-5-8-26(10-11-27)17-12-18(20(21,22)23)24-16-7-4-3-6-15(16)17/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyORZMPLKWGYIULV-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.76
Rot. Bonds3

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

3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (PubChem CID 33374420) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
PubChem CID33374420
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H21F3N4O3S/c1-13-19(14(2)30-25-13)31(28,29)27-9-5-8-26(10-11-27)17-12-18(20(21,22)23)24-16-7-4-3-6-15(16)17/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyORZMPLKWGYIULV-UHFFFAOYSA-N
XLogP3.76
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (CID 33374420) is 3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCN(c2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The InChIKey is ORZMPLKWGYIULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-13-19(14(2)30-25-13)31(28,29)27-9-5-8-26(10-11-27)17-12-18(20(21,22)23)24-16-7-4-3-6-15(16)17/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole has a molecular weight of 454.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-[2-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 33374420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).