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

C26H35ClN4O3S2 — CID 44924419

IUPACN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2c1C.Cl
InChIInChI=1S/C26H34N4O3S2.ClH/c1-18-12-14-29(15-13-18)35(32,33)22-9-7-21(8-10-22)25(31)30(17-16-28(4)5)26-27-24-20(3)19(2)6-11-23(24)34-26;/h6-11,18H,12-17H2,1-5H3;1H
InChIKeyXNYCBVHUKXHHTK-UHFFFAOYSA-N
MW551.18 g/mol
LogP4.96
Rot. Bonds7

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

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44924419) has the molecular formula C26H35ClN4O3S2 and a molecular weight of 551.18 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
PubChem CID44924419
Molecular FormulaC26H35ClN4O3S2
Molecular Weight551.18 g/mol
Exact Mass550.18
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2c1C.Cl
InChIInChI=1S/C26H34N4O3S2.ClH/c1-18-12-14-29(15-13-18)35(32,33)22-9-7-21(8-10-22)25(31)30(17-16-28(4)5)26-27-24-20(3)19(2)6-11-23(24)34-26;/h6-11,18H,12-17H2,1-5H3;1H
InChIKeyXNYCBVHUKXHHTK-UHFFFAOYSA-N
XLogP4.96
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.18
LogP ≤ 54.96
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-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43963060
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 24892017
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43965448
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923281
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44938617
N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923570
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 41343579
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958880
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41027105
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
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-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959808

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 44924419) is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2c1C.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is XNYCBVHUKXHHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2.ClH/c1-18-12-14-29(15-13-18)35(32,33)22-9-7-21(8-10-22)25(31)30(17-16-28(4)5)26-27-24-20(3)19(2)6-11-23(24)34-26;/h6-11,18H,12-17H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 551.18 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44924419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).