N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide

C20H21N3O2S — CID 46289861

IUPACN-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(CC(=O)Nc3cccc(C)c3)cc2s1
InChIInChI=1S/C20H21N3O2S/c1-3-5-18(24)23-20-22-16-9-8-14(11-17(16)26-20)12-19(25)21-15-7-4-6-13(2)10-15/h4,6-11H,3,5,12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyJDWRYAXDDAQAFB-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.52
Rot. Bonds6

About N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide

N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 46289861) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
PubChem CID46289861
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(CC(=O)Nc3cccc(C)c3)cc2s1
InChIInChI=1S/C20H21N3O2S/c1-3-5-18(24)23-20-22-16-9-8-14(11-17(16)26-20)12-19(25)21-15-7-4-6-13(2)10-15/h4,6-11H,3,5,12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyJDWRYAXDDAQAFB-UHFFFAOYSA-N
XLogP4.52
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-[6-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289824
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289848
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 46289672
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 46289391
N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 60571266
N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289504
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-methylbenzamide
CID 19629659
N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289872
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide (CID 46289861) is N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(CC(=O)Nc3cccc(C)c3)cc2s1.
What is the InChIKey of N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is JDWRYAXDDAQAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-3-5-18(24)23-20-22-16-9-8-14(11-17(16)26-20)12-19(25)21-15-7-4-6-13(2)10-15/h4,6-11H,3,5,12H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide?
N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 367.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 46289861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).