N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide

C23H29N3O3S2 — CID 41046439

IUPACN-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C23H29N3O3S2/c1-6-25(7-2)11-12-26(22(27)18-9-8-10-19(15-18)31(5,28)29)23-24-21-17(4)13-16(3)14-20(21)30-23/h8-10,13-15H,6-7,11-12H2,1-5H3
InChIKeyKVIWJMAKMFPGAX-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.31
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide

N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide (PubChem CID 41046439) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
PubChem CID41046439
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C23H29N3O3S2/c1-6-25(7-2)11-12-26(22(27)18-9-8-10-19(15-18)31(5,28)29)23-24-21-17(4)13-16(3)14-20(21)30-23/h8-10,13-15H,6-7,11-12H2,1-5H3
InChIKeyKVIWJMAKMFPGAX-UHFFFAOYSA-N
XLogP4.31
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926851
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 7511875
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 43962810
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide
CID 41046881
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16823090
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfonylbenzamide
CID 25319124
3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43960187
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43960188
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43960200
4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926850
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44929284

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide (CID 41046439) is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide is CCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(C)cc(C)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide?
The InChIKey is KVIWJMAKMFPGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-6-25(7-2)11-12-26(22(27)18-9-8-10-19(15-18)31(5,28)29)23-24-21-17(4)13-16(3)14-20(21)30-23/h8-10,13-15H,6-7,11-12H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide?
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide has a molecular weight of 459.64 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 41046439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).