N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride

C20H23Cl2N3OS2 — CID 44929116

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
SMILESCSc1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl
InChIInChI=1S/C20H22ClN3OS2.ClH/c1-13-11-15(21)12-17-18(13)22-20(27-17)24(10-9-23(2)3)19(25)14-5-7-16(26-4)8-6-14;/h5-8,11-12H,9-10H2,1-4H3;1H
InChIKeySUDHVIJPIOQSQB-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.61
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride (PubChem CID 44929116) has the molecular formula C20H23Cl2N3OS2 and a molecular weight of 456.46 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
PubChem CID44929116
Molecular FormulaC20H23Cl2N3OS2
Molecular Weight456.46 g/mol
Exact Mass455.07
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
SMILESCSc1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl
InChIInChI=1S/C20H22ClN3OS2.ClH/c1-13-11-15(21)12-17-18(13)22-20(27-17)24(10-9-23(2)3)19(25)14-5-7-16(26-4)8-6-14;/h5-8,11-12H,9-10H2,1-4H3;1H
InChIKeySUDHVIJPIOQSQB-UHFFFAOYSA-N
XLogP5.61
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44928985
methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44929036
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44932522
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)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29159631
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
CID 25319115
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide
CID 7580403
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44932421
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dimethoxybenzamide
CID 25318952
4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947181
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 43963354
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride (CID 44929116) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride is CSc1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride?
The InChIKey is SUDHVIJPIOQSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS2.ClH/c1-13-11-15(21)12-17-18(13)22-20(27-17)24(10-9-23(2)3)19(25)14-5-7-16(26-4)8-6-14;/h5-8,11-12H,9-10H2,1-4H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride has a molecular weight of 456.46 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44929116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).