2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide

C22H25N3O2S2 — CID 70411381

IUPAC2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide
SMILESCCNC(=O)CC(C(=O)NCC)C(Sc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H25N3O2S2/c1-3-23-19(26)14-16(21(27)24-4-2)20(15-10-6-5-7-11-15)29-22-25-17-12-8-9-13-18(17)28-22/h5-13,16,20H,3-4,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyVOERTJAFLOMIFC-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.41
Rot. Bonds9

About 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide

2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide (PubChem CID 70411381) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide
PubChem CID70411381
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide
SMILESCCNC(=O)CC(C(=O)NCC)C(Sc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H25N3O2S2/c1-3-23-19(26)14-16(21(27)24-4-2)20(15-10-6-5-7-11-15)29-22-25-17-12-8-9-13-18(17)28-22/h5-13,16,20H,3-4,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyVOERTJAFLOMIFC-UHFFFAOYSA-N
XLogP4.41
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7757047
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
N-[(1R)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032065
N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032066
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid
CID 70410975
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 7865362

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide (CID 70411381) is 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide is CCNC(=O)CC(C(=O)NCC)C(Sc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide?
The InChIKey is VOERTJAFLOMIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-3-23-19(26)14-16(21(27)24-4-2)20(15-10-6-5-7-11-15)29-22-25-17-12-8-9-13-18(17)28-22/h5-13,16,20H,3-4,14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide?
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide has a molecular weight of 427.60 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide is sourced from PubChem (CID 70411381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).