4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride

About 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride

4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 44937829) has the molecular formula C22H26Cl2FN3OS2 and a molecular weight of 502.51 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name	4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
PubChem CID	44937829
Molecular Formula	C22H26Cl2FN3OS2
Molecular Weight	502.51 g/mol
Exact Mass	501.09
IUPAC Name	4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILES	CN(C)CCCN(C(=O)CCCSc1ccc(Cl)cc1)c1nc2ccc(F)cc2s1.Cl
InChI	InChI=1S/C22H25ClFN3OS2.ClH/c1-26(2)12-4-13-27(22-25-19-11-8-17(24)15-20(19)30-22)21(28)5-3-14-29-18-9-6-16(23)7-10-18;/h6-11,15H,3-5,12-14H2,1-2H3;1H
InChIKey	JDQGEPBPXHCKRF-UHFFFAOYSA-N
XLogP	6.37
TPSA	36.44 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 44937829) is 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is CN(C)CCCN(C(=O)CCCSc1ccc(Cl)cc1)c1nc2ccc(F)cc2s1.Cl.

What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The InChIKey is JDQGEPBPXHCKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3OS2.ClH/c1-26(2)12-4-13-27(22-25-19-11-8-17(24)15-20(19)30-22)21(28)5-3-14-29-18-9-6-16(23)7-10-18;/h6-11,15H,3-5,12-14H2,1-2H3;1H.

What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 502.51 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 44937829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).