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

C26H34Cl2N4O3S2 — CID 44932457

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12.Cl
InChIInChI=1S/C26H33ClN4O3S2.ClH/c1-18-7-5-13-30(17-18)36(33,34)22-10-8-20(9-11-22)25(32)31(14-6-12-29(3)4)26-28-24-19(2)15-21(27)16-23(24)35-26;/h8-11,15-16,18H,5-7,12-14,17H2,1-4H3;1H
InChIKeyTWRNZAWRALBQES-UHFFFAOYSA-N
MW585.62 g/mol
LogP5.70
Rot. Bonds8

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44932457) has the molecular formula C26H34Cl2N4O3S2 and a molecular weight of 585.62 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
PubChem CID44932457
Molecular FormulaC26H34Cl2N4O3S2
Molecular Weight585.62 g/mol
Exact Mass584.14
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12.Cl
InChIInChI=1S/C26H33ClN4O3S2.ClH/c1-18-7-5-13-30(17-18)36(33,34)22-10-8-20(9-11-22)25(32)31(14-6-12-29(3)4)26-28-24-19(2)15-21(27)16-23(24)35-26;/h8-11,15-16,18H,5-7,12-14,17H2,1-4H3;1H
InChIKeyTWRNZAWRALBQES-UHFFFAOYSA-N
XLogP5.70
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 55.70
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-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44932419
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44930535
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44932418
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43963060
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958608
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41348295
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43985919
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43963117
N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924328
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959658
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999061

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 44932457) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is TWRNZAWRALBQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3S2.ClH/c1-18-7-5-13-30(17-18)36(33,34)22-10-8-20(9-11-22)25(32)31(14-6-12-29(3)4)26-28-24-19(2)15-21(27)16-23(24)35-26;/h8-11,15-16,18H,5-7,12-14,17H2,1-4H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 585.62 g/mol, XLogP of 5.70, 8 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-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44932457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).