N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide

C20H20N4O4S2 — CID 55391936

IUPACN,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccc(-c2nnc(C(C)Sc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)o2)cc1
InChIInChI=1S/C20H20N4O4S2/c1-12-5-7-14(8-6-12)19-23-22-18(28-19)13(2)29-20-21-16-11-15(9-10-17(16)27-20)30(25,26)24(3)4/h5-11,13H,1-4H3
InChIKeySDQFLJBGAMLROA-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.29
Rot. Bonds6

About N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide

N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 55391936) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide
PubChem CID55391936
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccc(-c2nnc(C(C)Sc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)o2)cc1
InChIInChI=1S/C20H20N4O4S2/c1-12-5-7-14(8-6-12)19-23-22-18(28-19)13(2)29-20-21-16-11-15(9-10-17(16)27-20)30(25,26)24(3)4/h5-11,13H,1-4H3
InChIKeySDQFLJBGAMLROA-UHFFFAOYSA-N
XLogP4.29
TPSA102.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide (CID 55391936) is N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide is Cc1ccc(-c2nnc(C(C)Sc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)o2)cc1.
What is the InChIKey of N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is SDQFLJBGAMLROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-12-5-7-14(8-6-12)19-23-22-18(28-19)13(2)29-20-21-16-11-15(9-10-17(16)27-20)30(25,26)24(3)4/h5-11,13H,1-4H3.
What are the key properties of N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 444.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 55391936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).