N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride

C22H22Cl2N4OS2 — CID 44910067

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride
SMILESCSc1cccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cc(Cl)cc3s2)c1.Cl
InChIInChI=1S/C22H21ClN4OS2.ClH/c1-15-11-17(23)13-19-20(15)25-22(30-19)27(9-4-8-26-10-7-24-14-26)21(28)16-5-3-6-18(12-16)29-2;/h3,5-7,10-14H,4,8-9H2,1-2H3;1H
InChIKeyHCRYDOKPQHUOIJ-UHFFFAOYSA-N
MW493.49 g/mol
LogP6.34
Rot. Bonds7

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride (PubChem CID 44910067) has the molecular formula C22H22Cl2N4OS2 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride
PubChem CID44910067
Molecular FormulaC22H22Cl2N4OS2
Molecular Weight493.49 g/mol
Exact Mass492.06
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride
SMILESCSc1cccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cc(Cl)cc3s2)c1.Cl
InChIInChI=1S/C22H21ClN4OS2.ClH/c1-15-11-17(23)13-19-20(15)25-22(30-19)27(9-4-8-26-10-7-24-14-26)21(28)16-5-3-6-18(12-16)29-2;/h3,5-7,10-14H,4,8-9H2,1-2H3;1H
InChIKeyHCRYDOKPQHUOIJ-UHFFFAOYSA-N
XLogP6.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44910024
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-methylsulfanylbenzamide;hydrochloride
CID 44932517
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride
CID 44910038
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159895
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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)benzamide
CID 167689010
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319502
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41319404
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride
CID 121055289
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide
CID 167540387
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride (CID 44910067) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride is CSc1cccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cc(Cl)cc3s2)c1.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride?
The InChIKey is HCRYDOKPQHUOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS2.ClH/c1-15-11-17(23)13-19-20(15)25-22(30-19)27(9-4-8-26-10-7-24-14-26)21(28)16-5-3-6-18(12-16)29-2;/h3,5-7,10-14H,4,8-9H2,1-2H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride has a molecular weight of 493.49 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44910067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).