N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H21N5O4S3 — CID 3184998

IUPACN-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C21H21N5O4S3/c1-3-26(4-2)33(28,29)15-11-9-14(10-12-15)19-24-25-21(30-19)31-13-18(27)23-20-22-16-7-5-6-8-17(16)32-20/h5-12H,3-4,13H2,1-2H3,(H,22,23,27)
InChIKeyFAVXKAOBDOARMW-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.11
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3184998) has the molecular formula C21H21N5O4S3 and a molecular weight of 503.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID3184998
Molecular FormulaC21H21N5O4S3
Molecular Weight503.63 g/mol
Exact Mass503.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C21H21N5O4S3/c1-3-26(4-2)33(28,29)15-11-9-14(10-12-15)19-24-25-21(30-19)31-13-18(27)23-20-22-16-7-5-6-8-17(16)32-20/h5-12H,3-4,13H2,1-2H3,(H,22,23,27)
InChIKeyFAVXKAOBDOARMW-UHFFFAOYSA-N
XLogP4.11
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-5-phenyl-1,3,4-oxadiazol-2-amine
CID 3243386
N-(1,3-benzothiazol-2-yl)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 1164179
4-[3-[5-(1,3-Benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 2401066
3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2545651
(5S)-5-[3-chloro-5-[5-(2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73775036
2-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89967496
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 122438681
2-[5-(4-Diethylsulfamoyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(4-methyl-thiazol-2-yl)-acetamide
CID 649577
N-(4-Methyl-thiazol-2-yl)-2-{5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetamide
CID 651701
N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7295080
N-(5-(3-(methylsulfonyl)phenyl)-1,3,4-oxadiazol-2-yl)benzo[d]thiazole-6-carboxamide
CID 7295103
N-(3-(Benzo[d]thiazol-2-yl)thiophen-2-yl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 45272235

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3184998) is N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is FAVXKAOBDOARMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S3/c1-3-26(4-2)33(28,29)15-11-9-14(10-12-15)19-24-25-21(30-19)31-13-18(27)23-20-22-16-7-5-6-8-17(16)32-20/h5-12H,3-4,13H2,1-2H3,(H,22,23,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 503.63 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3184998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).