N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride

C22H27ClFN3OS2 — CID 44931732

IUPACN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl
InChIInChI=1S/C22H26FN3OS2.ClH/c1-16-5-8-18(9-6-16)28-14-11-21(27)26(13-4-12-25(2)3)22-24-19-10-7-17(23)15-20(19)29-22;/h5-10,15H,4,11-14H2,1-3H3;1H
InChIKeyLHIREIVQZCFTDC-UHFFFAOYSA-N
MW468.06 g/mol
LogP5.63
Rot. Bonds9

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

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (PubChem CID 44931732) has the molecular formula C22H27ClFN3OS2 and a molecular weight of 468.06 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
PubChem CID44931732
Molecular FormulaC22H27ClFN3OS2
Molecular Weight468.06 g/mol
Exact Mass467.13
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl
InChIInChI=1S/C22H26FN3OS2.ClH/c1-16-5-8-18(9-6-16)28-14-11-21(27)26(13-4-12-25(2)3)22-24-19-10-7-17(23)15-20(19)29-22;/h5-10,15H,4,11-14H2,1-3H3;1H
InChIKeyLHIREIVQZCFTDC-UHFFFAOYSA-N
XLogP5.63
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.06
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 44931730
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44931731
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086759
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937829
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 7577002
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 41026099
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 25321946
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937526
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41016505
N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44947700
N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 41085559
3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 43965482

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (CID 44931732) is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is Cc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is LHIREIVQZCFTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS2.ClH/c1-16-5-8-18(9-6-16)28-14-11-21(27)26(13-4-12-25(2)3)22-24-19-10-7-17(23)15-20(19)29-22;/h5-10,15H,4,11-14H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 468.06 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 44931732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).