N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide

About N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide

N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide (PubChem CID 24968206) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide.

Molecular Properties

Compound Name	N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide
PubChem CID	24968206
Molecular Formula	C29H40N4O3S
Molecular Weight	524.73 g/mol
Exact Mass	524.28
IUPAC Name	N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide
SMILES	C[C@H](CNCCC(=O)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)c1ccccc1
InChI	InChI=1S/C29H40N4O3S/c1-21(22-8-4-2-5-9-22)20-31-17-15-26(35)33(24-10-6-3-7-11-24)19-18-30-16-14-23-12-13-25(34)27-28(23)37-29(36)32-27/h2,4-5,8-9,12-13,21,24,30-31,34H,3,6-7,10-11,14-20H2,1H3,(H,32,36)/t21-/m1/s1
InChIKey	DUSYGTPHPNDHEL-OAQYLSRUSA-N
XLogP	4.37
TPSA	97.46 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	4.37
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-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide?

The IUPAC name of N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide (CID 24968206) is N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide.

What is the SMILES notation for N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide?

The canonical SMILES for N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide is C[C@H](CNCCC(=O)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)c1ccccc1.

What is the InChIKey of N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide?

The InChIKey is DUSYGTPHPNDHEL-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-21(22-8-4-2-5-9-22)20-31-17-15-26(35)33(24-10-6-3-7-11-24)19-18-30-16-14-23-12-13-25(34)27-28(23)37-29(36)32-27/h2,4-5,8-9,12-13,21,24,30-31,34H,3,6-7,10-11,14-20H2,1H3,(H,32,36)/t21-/m1/s1.

What are the key properties of N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide?

N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide has a molecular weight of 524.73 g/mol, XLogP of 4.37, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide is sourced from PubChem (CID 24968206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).