N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C23H25N5O3S2 — CID 2570263

IUPACN,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C)c1
InChIInChI=1S/C23H25N5O3S2/c1-4-28(5-2)33(29,30)19-13-9-12-18(14-19)22-25-26-23(27(22)3)32-16-21-24-15-20(31-21)17-10-7-6-8-11-17/h6-15H,4-5,16H2,1-3H3
InChIKeyZXNGTFLPSMUGJA-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.46
Rot. Bonds9

About N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 2570263) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID2570263
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC NameN,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C)c1
InChIInChI=1S/C23H25N5O3S2/c1-4-28(5-2)33(29,30)19-13-9-12-18(14-19)22-25-26-23(27(22)3)32-16-21-24-15-20(31-21)17-10-7-6-8-11-17/h6-15H,4-5,16H2,1-3H3
InChIKeyZXNGTFLPSMUGJA-UHFFFAOYSA-N
XLogP4.46
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 2570263) is N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C)c1.
What is the InChIKey of N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is ZXNGTFLPSMUGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-4-28(5-2)33(29,30)19-13-9-12-18(14-19)22-25-26-23(27(22)3)32-16-21-24-15-20(31-21)17-10-7-6-8-11-17/h6-15H,4-5,16H2,1-3H3.
What are the key properties of N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 483.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2570263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).