N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride

C24H30Cl2N4O4S2 — CID 44932418

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12.Cl
InChIInChI=1S/C24H29ClN4O4S2.ClH/c1-17-15-19(25)16-21-22(17)26-24(34-21)29(10-4-9-27(2)3)23(30)18-5-7-20(8-6-18)35(31,32)28-11-13-33-14-12-28;/h5-8,15-16H,4,9-14H2,1-3H3;1H
InChIKeyKAWFOKSONAPVGD-UHFFFAOYSA-N
MW573.57 g/mol
LogP4.30
Rot. Bonds8

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (PubChem CID 44932418) has the molecular formula C24H30Cl2N4O4S2 and a molecular weight of 573.57 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
PubChem CID44932418
Molecular FormulaC24H30Cl2N4O4S2
Molecular Weight573.57 g/mol
Exact Mass572.11
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12.Cl
InChIInChI=1S/C24H29ClN4O4S2.ClH/c1-17-15-19(25)16-21-22(17)26-24(34-21)29(10-4-9-27(2)3)23(30)18-5-7-20(8-6-18)35(31,32)28-11-13-33-14-12-28;/h5-8,15-16H,4,9-14H2,1-3H3;1H
InChIKeyKAWFOKSONAPVGD-UHFFFAOYSA-N
XLogP4.30
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44932419
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 24892017
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44932457
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43963060
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41348295
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44894345
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43964287
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43963117
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43963222
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29159639
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-morpholin-4-ylsulfonylbenzamide chloride
CID 53352895

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (CID 44932418) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The InChIKey is KAWFOKSONAPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4S2.ClH/c1-17-15-19(25)16-21-22(17)26-24(34-21)29(10-4-9-27(2)3)23(30)18-5-7-20(8-6-18)35(31,32)28-11-13-33-14-12-28;/h5-8,15-16H,4,9-14H2,1-3H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride has a molecular weight of 573.57 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44932418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).