N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide

C23H27N3O3S — CID 46289872

IUPACN-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(CC(=O)NCc3ccc(OC(C)C)cc3)cc2s1
InChIInChI=1S/C23H27N3O3S/c1-4-5-21(27)26-23-25-19-11-8-17(12-20(19)30-23)13-22(28)24-14-16-6-9-18(10-7-16)29-15(2)3/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyAHQZYYKZTUQCIW-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.68
Rot. Bonds9

About N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide

N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 46289872) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide
PubChem CID46289872
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(CC(=O)NCc3ccc(OC(C)C)cc3)cc2s1
InChIInChI=1S/C23H27N3O3S/c1-4-5-21(27)26-23-25-19-11-8-17(12-20(19)30-23)13-22(28)24-14-16-6-9-18(10-7-16)29-15(2)3/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyAHQZYYKZTUQCIW-UHFFFAOYSA-N
XLogP4.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide with MolForge

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Related Compounds

N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289848
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289562
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide
CID 46289443
N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289861
N-[6-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289824
N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289626
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 3160184
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802853
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide (CID 46289872) is N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(CC(=O)NCc3ccc(OC(C)C)cc3)cc2s1.
What is the InChIKey of N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is AHQZYYKZTUQCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-5-21(27)26-23-25-19-11-8-17(12-20(19)30-23)13-22(28)24-14-16-6-9-18(10-7-16)29-15(2)3/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide?
N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 425.55 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 46289872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).