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

C21H23N3O3S — CID 46289848

IUPACN-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(CC(=O)NCc3cccc(OC)c3)cc2s1
InChIInChI=1S/C21H23N3O3S/c1-3-5-19(25)24-21-23-17-9-8-14(11-18(17)28-21)12-20(26)22-13-15-6-4-7-16(10-15)27-2/h4,6-11H,3,5,12-13H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyJYMBVYIEPHMSEI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.90
Rot. Bonds8

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

N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 46289848) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
PubChem CID46289848
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(CC(=O)NCc3cccc(OC)c3)cc2s1
InChIInChI=1S/C21H23N3O3S/c1-3-5-19(25)24-21-23-17-9-8-14(11-18(17)28-21)12-20(26)22-13-15-6-4-7-16(10-15)27-2/h4,6-11H,3,5,12-13H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyJYMBVYIEPHMSEI-UHFFFAOYSA-N
XLogP3.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289872
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 46665605
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
2-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666779
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289861
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
CID 22778881
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 3160184
N-[6-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289824
N-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226248
2-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 8719441
2-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2596997

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide (CID 46289848) is N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(CC(=O)NCc3cccc(OC)c3)cc2s1.
What is the InChIKey of N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is JYMBVYIEPHMSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-5-19(25)24-21-23-17-9-8-14(11-18(17)28-21)12-20(26)22-13-15-6-4-7-16(10-15)27-2/h4,6-11H,3,5,12-13H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide?
N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 397.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 46289848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).