N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

C26H34Cl2N4O3S2 — CID 44925481

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C26H33ClN4O3S2.ClH/c1-4-29(5-2)16-17-31(26-28-23-11-8-21(27)18-24(23)35-26)25(32)20-6-9-22(10-7-20)36(33,34)30-14-12-19(3)13-15-30;/h6-11,18-19H,4-5,12-17H2,1-3H3;1H
InChIKeyYOWVXJKIALHKNY-UHFFFAOYSA-N
MW585.62 g/mol
LogP5.78
Rot. Bonds9

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

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44925481) has the molecular formula C26H34Cl2N4O3S2 and a molecular weight of 585.62 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
PubChem CID44925481
Molecular FormulaC26H34Cl2N4O3S2
Molecular Weight585.62 g/mol
Exact Mass584.14
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C26H33ClN4O3S2.ClH/c1-4-29(5-2)16-17-31(26-28-23-11-8-21(27)18-24(23)35-26)25(32)20-6-9-22(10-7-20)36(33,34)30-14-12-19(3)13-15-30;/h6-11,18-19H,4-5,12-17H2,1-3H3;1H
InChIKeyYOWVXJKIALHKNY-UHFFFAOYSA-N
XLogP5.78
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923281
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925369
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41344847
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44925420
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958608
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959808
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925371
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44894345
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 44925481) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)c1nc2ccc(Cl)cc2s1.Cl.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is YOWVXJKIALHKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3S2.ClH/c1-4-29(5-2)16-17-31(26-28-23-11-8-21(27)18-24(23)35-26)25(32)20-6-9-22(10-7-20)36(33,34)30-14-12-19(3)13-15-30;/h6-11,18-19H,4-5,12-17H2,1-3H3;1H.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 585.62 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44925481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).