N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide

About N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide

N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide (PubChem CID 69094555) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name	N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide
PubChem CID	69094555
Molecular Formula	C27H38N4O3S
Molecular Weight	498.69 g/mol
Exact Mass	498.27
IUPAC Name	N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide
SMILES	CC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNC(C)(C)Cc1ccccc1
InChI	InChI=1S/C27H38N4O3S/c1-19(2)31(23(33)13-15-29-27(3,4)18-20-8-6-5-7-9-20)17-16-28-14-12-21-10-11-22(32)24-25(21)35-26(34)30-24/h5-11,19,28-29,32H,12-18H2,1-4H3,(H,30,34)
InChIKey	HDDAZSLAMIRZEP-UHFFFAOYSA-N
XLogP	3.67
TPSA	97.46 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', '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]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide?

The IUPAC name of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide (CID 69094555) is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide?

The canonical SMILES for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide is CC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNC(C)(C)Cc1ccccc1.

What is the InChIKey of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide?

The InChIKey is HDDAZSLAMIRZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-19(2)31(23(33)13-15-29-27(3,4)18-20-8-6-5-7-9-20)17-16-28-14-12-21-10-11-22(32)24-25(21)35-26(34)30-24/h5-11,19,28-29,32H,12-18H2,1-4H3,(H,30,34).

What are the key properties of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide?

N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide has a molecular weight of 498.69 g/mol, XLogP of 3.67, 13 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]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 69094555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).