N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide

C21H23F2N3OS2 — CID 41086787

IUPACN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCN(C)CCN(C(=O)CCCSc1ccc(F)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H23F2N3OS2/c1-25(2)12-13-26(21-24-20-17(23)5-3-6-18(20)29-21)19(27)7-4-14-28-16-10-8-15(22)9-11-16/h3,5-6,8-11H,4,7,12-14H2,1-2H3
InChIKeyLPAMUQIRWZXOSI-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.04
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide

N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 41086787) has the molecular formula C21H23F2N3OS2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID41086787
Molecular FormulaC21H23F2N3OS2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCN(C)CCN(C(=O)CCCSc1ccc(F)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H23F2N3OS2/c1-25(2)12-13-26(21-24-20-17(23)5-3-6-18(20)29-21)19(27)7-4-14-28-16-10-8-15(22)9-11-16/h3,5-6,8-11H,4,7,12-14H2,1-2H3
InChIKeyLPAMUQIRWZXOSI-UHFFFAOYSA-N
XLogP5.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.04
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-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085561
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937542
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44937443
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937551
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086759
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44937731
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-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026388
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 43965625
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085713
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7208199

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide (CID 41086787) is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide is CN(C)CCN(C(=O)CCCSc1ccc(F)cc1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is LPAMUQIRWZXOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS2/c1-25(2)12-13-26(21-24-20-17(23)5-3-6-18(20)29-21)19(27)7-4-14-28-16-10-8-15(22)9-11-16/h3,5-6,8-11H,4,7,12-14H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide?
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 435.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 41086787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).