N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C20H24ClN3O3S2 — CID 44946756

IUPACN-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)N(CCN(C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1.Cl
InChIInChI=1S/C20H23N3O3S2.ClH/c1-14-8-10-15(11-9-14)19(24)23(13-12-22(2)3)20-21-18-16(27-20)6-5-7-17(18)28(4,25)26;/h5-11H,12-13H2,1-4H3;1H
InChIKeyZWSVGRRRPKUOAG-UHFFFAOYSA-N
MW454.02 g/mol
LogP3.64
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946756) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44946756
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC NameN-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)N(CCN(C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1.Cl
InChIInChI=1S/C20H23N3O3S2.ClH/c1-14-8-10-15(11-9-14)19(24)23(13-12-22(2)3)20-21-18-16(27-20)6-5-7-17(18)28(4,25)26;/h5-11H,12-13H2,1-4H3;1H
InChIKeyZWSVGRRRPKUOAG-UHFFFAOYSA-N
XLogP3.64
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8702817
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946765
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946789
N-[2-(diethylamino)ethyl]-3,4-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946931
4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946919
N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44946887
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 8702831
N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44947043
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046065
4-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7489824
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44923575
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769042

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946756) is N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1ccc(C(=O)N(CCN(C)C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is ZWSVGRRRPKUOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2.ClH/c1-14-8-10-15(11-9-14)19(24)23(13-12-22(2)3)20-21-18-16(27-20)6-5-7-17(18)28(4,25)26;/h5-11H,12-13H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 454.02 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).