N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H24N6O4S2 — CID 2008989

IUPACN-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C23H24N6O4S2/c1-4-29-21(17-8-6-5-7-9-17)25-26-23(29)34-14-20(30)24-18-10-12-19(13-11-18)35(31,32)28-22-15(2)16(3)27-33-22/h5-13,28H,4,14H2,1-3H3,(H,24,30)
InChIKeyJSGBABXJWJRSCY-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.10
Rot. Bonds9

About N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2008989) has the molecular formula C23H24N6O4S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2008989
Molecular FormulaC23H24N6O4S2
Molecular Weight512.62 g/mol
Exact Mass512.13
IUPAC NameN-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C23H24N6O4S2/c1-4-29-21(17-8-6-5-7-9-17)25-26-23(29)34-14-20(30)24-18-10-12-19(13-11-18)35(31,32)28-22-15(2)16(3)27-33-22/h5-13,28H,4,14H2,1-3H3,(H,24,30)
InChIKeyJSGBABXJWJRSCY-UHFFFAOYSA-N
XLogP4.10
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2008989) is N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nnc1-c1ccccc1.
What is the InChIKey of N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JSGBABXJWJRSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S2/c1-4-29-21(17-8-6-5-7-9-17)25-26-23(29)34-14-20(30)24-18-10-12-19(13-11-18)35(31,32)28-22-15(2)16(3)27-33-22/h5-13,28H,4,14H2,1-3H3,(H,24,30).
What are the key properties of N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 512.62 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2008989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).