N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide

About N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide

N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide (PubChem CID 143698459) has the molecular formula C34H44N4O3S and a molecular weight of 588.82 g/mol. Its IUPAC name is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide.

Molecular Properties

Compound Name	N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide
PubChem CID	143698459
Molecular Formula	C34H44N4O3S
Molecular Weight	588.82 g/mol
Exact Mass	588.31
IUPAC Name	N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide
SMILES	CC1(CN(CCNCCc2ccc(O)c3[nH]c(=O)sc23)C(=O)CCNCCc2ccccc2)C=C2CC3CC(CC23)C1
InChI	InChI=1S/C34H44N4O3S/c1-34(20-24-17-26-19-27(21-34)28(26)18-24)22-38(30(40)11-14-35-12-9-23-5-3-2-4-6-23)16-15-36-13-10-25-7-8-29(39)31-32(25)42-33(41)37-31/h2-8,21,24,26,28,35-36,39H,9-20,22H2,1H3,(H,37,41)
InChIKey	MAIYSWAFROGIAT-UHFFFAOYSA-N
XLogP	4.86
TPSA	97.46 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide?

The IUPAC name of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide (CID 143698459) is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide.

What is the SMILES notation for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide?

The canonical SMILES for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide is CC1(CN(CCNCCc2ccc(O)c3[nH]c(=O)sc23)C(=O)CCNCCc2ccccc2)C=C2CC3CC(CC23)C1.

What is the InChIKey of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide?

The InChIKey is MAIYSWAFROGIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3S/c1-34(20-24-17-26-19-27(21-34)28(26)18-24)22-38(30(40)11-14-35-12-9-23-5-3-2-4-6-23)16-15-36-13-10-25-7-8-29(39)31-32(25)42-33(41)37-31/h2-8,21,24,26,28,35-36,39H,9-20,22H2,1H3,(H,37,41).

What are the key properties of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide?

N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide has a molecular weight of 588.82 g/mol, XLogP of 4.86, 14 rotatable bonds, 4 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-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-3-(2-phenylethylamino)propanamide is sourced from PubChem (CID 143698459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).