2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C20H20N4O3S3 — CID 90606078

IUPAC2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(C)c2sc(N(C)CC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)nc12
InChIInChI=1S/C20H20N4O3S3/c1-11-5-6-12(2)18-17(11)23-20(29-18)24(3)10-16(25)22-19-21-14-8-7-13(30(4,26)27)9-15(14)28-19/h5-9H,10H2,1-4H3,(H,21,22,25)
InChIKeyHFPCSTSHRTZVPB-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.00
Rot. Bonds5

About 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 90606078) has the molecular formula C20H20N4O3S3 and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID90606078
Molecular FormulaC20H20N4O3S3
Molecular Weight460.61 g/mol
Exact Mass460.07
IUPAC Name2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(C)c2sc(N(C)CC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)nc12
InChIInChI=1S/C20H20N4O3S3/c1-11-5-6-12(2)18-17(11)23-20(29-18)24(3)10-16(25)22-19-21-14-8-7-13(30(4,26)27)9-15(14)28-19/h5-9H,10H2,1-4H3,(H,21,22,25)
InChIKeyHFPCSTSHRTZVPB-UHFFFAOYSA-N
XLogP4.00
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 108787890
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139655
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 110675287
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
N-cyclopropyl-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90606084
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 90606078) is 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc(C)c2sc(N(C)CC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)nc12.
What is the InChIKey of 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is HFPCSTSHRTZVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S3/c1-11-5-6-12(2)18-17(11)23-20(29-18)24(3)10-16(25)22-19-21-14-8-7-13(30(4,26)27)9-15(14)28-19/h5-9H,10H2,1-4H3,(H,21,22,25).
What are the key properties of 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 460.61 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 90606078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).