3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide

C29H39ClN4O4S — CID 90655869

IUPAC3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide
SMILESO=C(CCOCCc1cccc(Cl)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCN1CCCCC1
InChIInChI=1S/C29H39ClN4O4S/c30-24-6-4-5-22(21-24)10-19-38-20-11-26(36)34(18-17-33-14-2-1-3-15-33)16-13-31-12-9-23-7-8-25(35)27-28(23)39-29(37)32-27/h4-8,21,31,35H,1-3,9-20H2,(H,32,37)
InChIKeyAYZITMUOLMTNQG-UHFFFAOYSA-N
MW575.18 g/mol
LogP4.04
Rot. Bonds15

About 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide

3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide (PubChem CID 90655869) has the molecular formula C29H39ClN4O4S and a molecular weight of 575.18 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide
PubChem CID90655869
Molecular FormulaC29H39ClN4O4S
Molecular Weight575.18 g/mol
Exact Mass574.24
IUPAC Name3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide
SMILESO=C(CCOCCc1cccc(Cl)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCN1CCCCC1
InChIInChI=1S/C29H39ClN4O4S/c30-24-6-4-5-22(21-24)10-19-38-20-11-26(36)34(18-17-33-14-2-1-3-15-33)16-13-31-12-9-23-7-8-25(35)27-28(23)39-29(37)32-27/h4-8,21,31,35H,1-3,9-20H2,(H,32,37)
InChIKeyAYZITMUOLMTNQG-UHFFFAOYSA-N
XLogP4.04
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.18
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide?
The IUPAC name of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide (CID 90655869) is 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide is O=C(CCOCCc1cccc(Cl)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCN1CCCCC1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide?
The InChIKey is AYZITMUOLMTNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O4S/c30-24-6-4-5-22(21-24)10-19-38-20-11-26(36)34(18-17-33-14-2-1-3-15-33)16-13-31-12-9-23-7-8-25(35)27-28(23)39-29(37)32-27/h4-8,21,31,35H,1-3,9-20H2,(H,32,37).
What are the key properties of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide?
3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide has a molecular weight of 575.18 g/mol, XLogP of 4.04, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-piperidin-1-ylethyl)propanamide is sourced from PubChem (CID 90655869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).