N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide

C22H25N3O3S — CID 46289506

IUPACN-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(CCC(=O)Nc3cc(C)ccc3OC)cc2s1
InChIInChI=1S/C22H25N3O3S/c1-4-5-20(26)25-22-24-16-9-7-15(13-19(16)29-22)8-11-21(27)23-17-12-14(2)6-10-18(17)28-3/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyIRDRKLAAQZLKNY-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.92
Rot. Bonds8

About N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide

N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 46289506) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
PubChem CID46289506
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(CCC(=O)Nc3cc(C)ccc3OC)cc2s1
InChIInChI=1S/C22H25N3O3S/c1-4-5-20(26)25-22-24-16-9-7-15(13-19(16)29-22)8-11-21(27)23-17-12-14(2)6-10-18(17)28-3/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyIRDRKLAAQZLKNY-UHFFFAOYSA-N
XLogP4.92
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 46289407
N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289504
3-(3,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684730
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
3-(3-chloro-4-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 167848378
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 53269144
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 16551618
N-(2-methoxy-5-methylphenyl)-3-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 110390666
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 46289391
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide (CID 46289506) is N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(CCC(=O)Nc3cc(C)ccc3OC)cc2s1.
What is the InChIKey of N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is IRDRKLAAQZLKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-5-20(26)25-22-24-16-9-7-15(13-19(16)29-22)8-11-21(27)23-17-12-14(2)6-10-18(17)28-3/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?
N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 411.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 46289506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).