N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide

C23H29N3O4S — CID 19082200

IUPACN-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
SMILESCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C23H29N3O4S/c1-26(20(28)11-16-30-15-10-17-5-3-2-4-6-17)14-13-24-12-9-18-7-8-19(27)21-22(18)31-23(29)25-21/h2-8,24,27H,9-16H2,1H3,(H,25,29)
InChIKeyNVQATEKCHLOWBW-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.54
Rot. Bonds12

About N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide

N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide (PubChem CID 19082200) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide.

Molecular Properties

Compound NameN-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
PubChem CID19082200
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
SMILESCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C23H29N3O4S/c1-26(20(28)11-16-30-15-10-17-5-3-2-4-6-17)14-13-24-12-9-18-7-8-19(27)21-22(18)31-23(29)25-21/h2-8,24,27H,9-16H2,1H3,(H,25,29)
InChIKeyNVQATEKCHLOWBW-UHFFFAOYSA-N
XLogP2.54
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide?
The IUPAC name of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide (CID 19082200) is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide.
What is the SMILES notation for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide?
The canonical SMILES for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide is CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1.
What is the InChIKey of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide?
The InChIKey is NVQATEKCHLOWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-26(20(28)11-16-30-15-10-17-5-3-2-4-6-17)14-13-24-12-9-18-7-8-19(27)21-22(18)31-23(29)25-21/h2-8,24,27H,9-16H2,1H3,(H,25,29).
What are the key properties of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide?
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide has a molecular weight of 443.57 g/mol, XLogP of 2.54, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide is sourced from PubChem (CID 19082200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).