N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide

C20H22N6O3S2 — CID 53064544

IUPACN-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C20H22N6O3S2/c1-3-25(4-2)31(28,29)14-9-10-17-16(13-14)23-24-26(17)12-11-19(27)22-20-21-15-7-5-6-8-18(15)30-20/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,22,27)
InChIKeyZRUUSWDTUHXSNA-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.10
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide

N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide (PubChem CID 53064544) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
PubChem CID53064544
Molecular FormulaC20H22N6O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C20H22N6O3S2/c1-3-25(4-2)31(28,29)14-9-10-17-16(13-14)23-24-26(17)12-11-19(27)22-20-21-15-7-5-6-8-18(15)30-20/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,22,27)
InChIKeyZRUUSWDTUHXSNA-UHFFFAOYSA-N
XLogP3.10
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064207
N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064568
N-(1,3-benzothiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46828199
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
CID 53064527
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46320685
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 3472361
N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064515
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 53064559
3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(2-fluorophenyl)propanamide
CID 53064456
N-(5-chloro-2-pyridinyl)-4-[5-(diethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077742
N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064041

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide (CID 53064544) is N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
The InChIKey is ZRUUSWDTUHXSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-3-25(4-2)31(28,29)14-9-10-17-16(13-14)23-24-26(17)12-11-19(27)22-20-21-15-7-5-6-8-18(15)30-20/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,22,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide?
N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide has a molecular weight of 458.57 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide is sourced from PubChem (CID 53064544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).