N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

C25H32N4O4S2 — CID 43959637

IUPACN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C25H32N4O4S2/c1-4-27(5-2)13-14-29(25-26-23-19(3)7-6-8-22(23)34-25)24(30)20-9-11-21(12-10-20)35(31,32)28-15-17-33-18-16-28/h6-12H,4-5,13-18H2,1-3H3
InChIKeyQBLCMSGONIBKHH-UHFFFAOYSA-N
MW516.69 g/mol
LogP3.61
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 43959637) has the molecular formula C25H32N4O4S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID43959637
Molecular FormulaC25H32N4O4S2
Molecular Weight516.69 g/mol
Exact Mass516.19
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C25H32N4O4S2/c1-4-27(5-2)13-14-29(25-26-23-19(3)7-6-8-22(23)34-25)24(30)20-9-11-21(12-10-20)35(31,32)28-15-17-33-18-16-28/h6-12H,4-5,13-18H2,1-3H3
InChIKeyQBLCMSGONIBKHH-UHFFFAOYSA-N
XLogP3.61
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44926227
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44946915
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43962907
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959658
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 41343579
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925768
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43963117
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-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
CID 53352792
4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925852

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (CID 43959637) is N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2c(C)cccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is QBLCMSGONIBKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S2/c1-4-27(5-2)13-14-29(25-26-23-19(3)7-6-8-22(23)34-25)24(30)20-9-11-21(12-10-20)35(31,32)28-15-17-33-18-16-28/h6-12H,4-5,13-18H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 516.69 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 43959637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).