N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C21H25ClFN3OS2 — CID 44932066

IUPACN-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCSc1ccccc1C(=O)N(CCCN(C)C)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C21H24FN3OS2.ClH/c1-4-27-17-11-6-5-9-15(17)20(26)25(14-8-13-24(2)3)21-23-19-16(22)10-7-12-18(19)28-21;/h5-7,9-12H,4,8,13-14H2,1-3H3;1H
InChIKeyCGRUTYOKMVPUSU-UHFFFAOYSA-N
MW454.04 g/mol
LogP5.57
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44932066) has the molecular formula C21H25ClFN3OS2 and a molecular weight of 454.04 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44932066
Molecular FormulaC21H25ClFN3OS2
Molecular Weight454.04 g/mol
Exact Mass453.11
IUPAC NameN-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCSc1ccccc1C(=O)N(CCCN(C)C)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C21H24FN3OS2.ClH/c1-4-27-17-11-6-5-9-15(17)20(26)25(14-8-13-24(2)3)21-23-19-16(22)10-7-12-18(19)28-21;/h5-7,9-12H,4,8,13-14H2,1-3H3;1H
InChIKeyCGRUTYOKMVPUSU-UHFFFAOYSA-N
XLogP5.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride
CID 44932113
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 16808811
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16896552
N-[3-(dimethylamino)propyl]-2-fluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512342
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 16808799
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046065
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808790
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 43962789
5-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808791
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923900
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride
CID 44928001

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44932066) is N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCSc1ccccc1C(=O)N(CCCN(C)C)c1nc2c(F)cccc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is CGRUTYOKMVPUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS2.ClH/c1-4-27-17-11-6-5-9-15(17)20(26)25(14-8-13-24(2)3)21-23-19-16(22)10-7-12-18(19)28-21;/h5-7,9-12H,4,8,13-14H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 454.04 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44932066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).