N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride

C25H33ClFN3OS2 — CID 44937759

IUPACN-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCSc1ccc(F)cc1)c1nc2cc(C)cc(C)c2s1.Cl
InChIInChI=1S/C25H32FN3OS2.ClH/c1-5-28(6-2)13-14-29(25-27-22-17-18(3)16-19(4)24(22)32-25)23(30)8-7-15-31-21-11-9-20(26)10-12-21;/h9-12,16-17H,5-8,13-15H2,1-4H3;1H
InChIKeyZVRWISHZYIOOLD-UHFFFAOYSA-N
MW510.14 g/mol
LogP6.72
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride (PubChem CID 44937759) has the molecular formula C25H33ClFN3OS2 and a molecular weight of 510.14 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
PubChem CID44937759
Molecular FormulaC25H33ClFN3OS2
Molecular Weight510.14 g/mol
Exact Mass509.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCSc1ccc(F)cc1)c1nc2cc(C)cc(C)c2s1.Cl
InChIInChI=1S/C25H32FN3OS2.ClH/c1-5-28(6-2)13-14-29(25-27-22-17-18(3)16-19(4)24(22)32-25)23(30)8-7-15-31-21-11-9-20(26)10-12-21;/h9-12,16-17H,5-8,13-15H2,1-4H3;1H
InChIKeyZVRWISHZYIOOLD-UHFFFAOYSA-N
XLogP6.72
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.14
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937660
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44927747
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41026442
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937800
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937859
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44937756
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 7511913
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927743
N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937615
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44947446
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 18585938
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41016581

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride (CID 44937759) is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride is CCN(CC)CCN(C(=O)CCCSc1ccc(F)cc1)c1nc2cc(C)cc(C)c2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride?
The InChIKey is ZVRWISHZYIOOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3OS2.ClH/c1-5-28(6-2)13-14-29(25-27-22-17-18(3)16-19(4)24(22)32-25)23(30)8-7-15-31-21-11-9-20(26)10-12-21;/h9-12,16-17H,5-8,13-15H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride has a molecular weight of 510.14 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride is sourced from PubChem (CID 44937759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).