N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride

C21H17Cl2F3N4OS — CID 44908437

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(c1cccc(C(F)(F)F)c1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H16ClF3N4OS.ClH/c22-16-6-2-7-17-18(16)27-20(31-17)29(10-3-9-28-11-8-26-13-28)19(30)14-4-1-5-15(12-14)21(23,24)25;/h1-2,4-8,11-13H,3,9-10H2;1H
InChIKeyZODATVJHKMDRRZ-UHFFFAOYSA-N
MW501.36 g/mol
LogP6.32
Rot. Bonds6

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 44908437) has the molecular formula C21H17Cl2F3N4OS and a molecular weight of 501.36 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID44908437
Molecular FormulaC21H17Cl2F3N4OS
Molecular Weight501.36 g/mol
Exact Mass500.05
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(c1cccc(C(F)(F)F)c1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H16ClF3N4OS.ClH/c22-16-6-2-7-17-18(16)27-20(31-17)29(10-3-9-28-11-8-26-13-28)19(30)14-4-1-5-15(12-14)21(23,24)25;/h1-2,4-8,11-13H,3,9-10H2;1H
InChIKeyZODATVJHKMDRRZ-UHFFFAOYSA-N
XLogP6.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.36
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
3-fluoro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18589825
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride
CID 44908463
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18589798
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44908443
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride
CID 44910067
N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909045
N-(3-imidazol-1-ylpropyl)-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909209
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29068658
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44946926
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44910024

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride (CID 44908437) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(c1cccc(C(F)(F)F)c1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is ZODATVJHKMDRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4OS.ClH/c22-16-6-2-7-17-18(16)27-20(31-17)29(10-3-9-28-11-8-26-13-28)19(30)14-4-1-5-15(12-14)21(23,24)25;/h1-2,4-8,11-13H,3,9-10H2;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 501.36 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 44908437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).