N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

C25H33ClN4O4S2 — CID 44924328

IUPACN-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc2c1.Cl
InChIInChI=1S/C25H32N4O4S2.ClH/c1-18-6-5-13-28(17-18)35(31,32)21-10-7-19(8-11-21)24(30)29(15-14-27(2)3)25-26-22-16-20(33-4)9-12-23(22)34-25;/h7-12,16,18H,5-6,13-15,17H2,1-4H3;1H
InChIKeyPBROIXNLFMJIAV-UHFFFAOYSA-N
MW553.15 g/mol
LogP4.36
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44924328) has the molecular formula C25H33ClN4O4S2 and a molecular weight of 553.15 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
PubChem CID44924328
Molecular FormulaC25H33ClN4O4S2
Molecular Weight553.15 g/mol
Exact Mass552.16
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc2c1.Cl
InChIInChI=1S/C25H32N4O4S2.ClH/c1-18-6-5-13-28(17-18)35(31,32)21-10-7-19(8-11-21)24(30)29(15-14-27(2)3)25-26-22-16-20(33-4)9-12-23(22)34-25;/h7-12,16,18H,5-6,13-15,17H2,1-4H3;1H
InChIKeyPBROIXNLFMJIAV-UHFFFAOYSA-N
XLogP4.36
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.15
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 24892586
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958608
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43985919
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43964115
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16546951
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43958999
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44932457
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44934932
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958773
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44930805
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925371
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44930775

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 44924328) is N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is PBROIXNLFMJIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S2.ClH/c1-18-6-5-13-28(17-18)35(31,32)21-10-7-19(8-11-21)24(30)29(15-14-27(2)3)25-26-22-16-20(33-4)9-12-23(22)34-25;/h7-12,16,18H,5-6,13-15,17H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 553.15 g/mol, XLogP of 4.36, 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-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44924328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).