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

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

N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide (PubChem CID 67318158) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide.

Molecular Properties

Compound Name	N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide
PubChem CID	67318158
Molecular Formula	C30H42N4O3S
Molecular Weight	538.76 g/mol
Exact Mass	538.30
IUPAC Name	N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide
SMILES	Cc1ccc(CCNCCC(=O)N(CCNCCc2ccc(O)c3[nH]c(=O)sc23)C2CCCCCC2)cc1
InChI	InChI=1S/C30H42N4O3S/c1-22-8-10-23(11-9-22)14-17-31-19-16-27(36)34(25-6-4-2-3-5-7-25)21-20-32-18-15-24-12-13-26(35)28-29(24)38-30(37)33-28/h8-13,25,31-32,35H,2-7,14-21H2,1H3,(H,33,37)
InChIKey	WTXQJNXTPVBQOJ-UHFFFAOYSA-N
XLogP	4.51
TPSA	97.46 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	4.51
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-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide?

The IUPAC name of N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide (CID 67318158) is N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide.

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

The canonical SMILES for N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide is Cc1ccc(CCNCCC(=O)N(CCNCCc2ccc(O)c3[nH]c(=O)sc23)C2CCCCCC2)cc1.

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

The InChIKey is WTXQJNXTPVBQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-22-8-10-23(11-9-22)14-17-31-19-16-27(36)34(25-6-4-2-3-5-7-25)21-20-32-18-15-24-12-13-26(35)28-29(24)38-30(37)33-28/h8-13,25,31-32,35H,2-7,14-21H2,1H3,(H,33,37).

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

N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide has a molecular weight of 538.76 g/mol, XLogP of 4.51, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide is sourced from PubChem (CID 67318158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).