N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide

C24H30FN3OS2 — CID 41026598

IUPACN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCCN(CC)CCN(C(=O)CCSc1ccc(F)cc1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C24H30FN3OS2/c1-5-27(6-2)14-15-28(22(29)13-16-30-20-10-8-19(25)9-11-20)24-26-23-18(4)17(3)7-12-21(23)31-24/h7-12H,5-6,13-16H2,1-4H3
InChIKeyHRJQDPZXOONHMF-UHFFFAOYSA-N
MW459.66 g/mol
LogP5.91
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 41026598) has the molecular formula C24H30FN3OS2 and a molecular weight of 459.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID41026598
Molecular FormulaC24H30FN3OS2
Molecular Weight459.66 g/mol
Exact Mass459.18
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCCN(CC)CCN(C(=O)CCSc1ccc(F)cc1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C24H30FN3OS2/c1-5-27(6-2)14-15-28(22(29)13-16-30-20-10-8-19(25)9-11-20)24-26-23-18(4)17(3)7-12-21(23)31-24/h7-12H,5-6,13-16H2,1-4H3
InChIKeyHRJQDPZXOONHMF-UHFFFAOYSA-N
XLogP5.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 25322034
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927668
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 44931833
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
CID 7208339
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44928598
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44898659
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085601
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894456
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026388
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41345584
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 7511859

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide (CID 41026598) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide is CCN(CC)CCN(C(=O)CCSc1ccc(F)cc1)c1nc2c(C)c(C)ccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is HRJQDPZXOONHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3OS2/c1-5-27(6-2)14-15-28(22(29)13-16-30-20-10-8-19(25)9-11-20)24-26-23-18(4)17(3)7-12-21(23)31-24/h7-12H,5-6,13-16H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 459.66 g/mol, XLogP of 5.91, 10 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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 41026598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).