N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide

C23H27N3O3S — CID 46289562

IUPACN-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
SMILESCCOc1ccc(CNC(=O)CCc2ccc3nc(NC(=O)C(C)C)sc3c2)cc1
InChIInChI=1S/C23H27N3O3S/c1-4-29-18-9-5-17(6-10-18)14-24-21(27)12-8-16-7-11-19-20(13-16)30-23(25-19)26-22(28)15(2)3/h5-7,9-11,13,15H,4,8,12,14H2,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyQKRYHOSFAJYDET-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.54
Rot. Bonds9

About N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide

N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide (PubChem CID 46289562) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
PubChem CID46289562
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
SMILESCCOc1ccc(CNC(=O)CCc2ccc3nc(NC(=O)C(C)C)sc3c2)cc1
InChIInChI=1S/C23H27N3O3S/c1-4-29-18-9-5-17(6-10-18)14-24-21(27)12-8-16-7-11-19-20(13-16)30-23(25-19)26-22(28)15(2)3/h5-7,9-11,13,15H,4,8,12,14H2,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyQKRYHOSFAJYDET-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide
CID 46289443
N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289626
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289872
2-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 8719441
N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289542
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289588
3-(3,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 26707945
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 46665605
3-(3-chloro-4-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 167848378
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide (CID 46289562) is N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide is CCOc1ccc(CNC(=O)CCc2ccc3nc(NC(=O)C(C)C)sc3c2)cc1.
What is the InChIKey of N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The InChIKey is QKRYHOSFAJYDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-29-18-9-5-17(6-10-18)14-24-21(27)12-8-16-7-11-19-20(13-16)30-23(25-19)26-22(28)15(2)3/h5-7,9-11,13,15H,4,8,12,14H2,1-3H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide has a molecular weight of 425.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 46289562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).