N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride

C24H31ClN4O3S3 — CID 44947202

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1.Cl
InChIInChI=1S/C24H30N4O3S3.ClH/c1-26(2)15-16-28(24-25-21-12-9-19(32-3)17-22(21)33-24)23(29)18-7-10-20(11-8-18)34(30,31)27-13-5-4-6-14-27;/h7-12,17H,4-6,13-16H2,1-3H3;1H
InChIKeyRTXFEHXPPUIIKF-UHFFFAOYSA-N
MW555.19 g/mol
LogP4.82
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 44947202) has the molecular formula C24H31ClN4O3S3 and a molecular weight of 555.19 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
PubChem CID44947202
Molecular FormulaC24H31ClN4O3S3
Molecular Weight555.19 g/mol
Exact Mass554.12
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1.Cl
InChIInChI=1S/C24H30N4O3S3.ClH/c1-26(2)15-16-28(24-25-21-12-9-19(32-3)17-22(21)33-24)23(29)18-7-10-20(11-8-18)34(30,31)27-13-5-4-6-14-27;/h7-12,17H,4-6,13-16H2,1-3H3;1H
InChIKeyRTXFEHXPPUIIKF-UHFFFAOYSA-N
XLogP4.82
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.19
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride with MolForge

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Related Compounds

ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44947235
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44923337
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947258
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 24892606
4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923064
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947205
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 24892065
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44924039
4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958872

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride (CID 44947202) is N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride is CSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
The InChIKey is RTXFEHXPPUIIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S3.ClH/c1-26(2)15-16-28(24-25-21-12-9-19(32-3)17-22(21)33-24)23(29)18-7-10-20(11-8-18)34(30,31)27-13-5-4-6-14-27;/h7-12,17H,4-6,13-16H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 555.19 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44947202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).