N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide

C23H29N3O4S2 — CID 41046769

IUPACN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C23H29N3O4S2/c1-6-25(7-2)14-15-26(22(27)17-10-8-9-11-19(17)32(5,28)29)23-24-20-18(30-4)13-12-16(3)21(20)31-23/h8-13H,6-7,14-15H2,1-5H3
InChIKeyLEIOHGGAFRFOQS-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.01
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide (PubChem CID 41046769) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
PubChem CID41046769
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C23H29N3O4S2/c1-6-25(7-2)14-15-26(22(27)17-10-8-9-11-19(17)32(5,28)29)23-24-20-18(30-4)13-12-16(3)21(20)31-23/h8-13H,6-7,14-15H2,1-5H3
InChIKeyLEIOHGGAFRFOQS-UHFFFAOYSA-N
XLogP4.01
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7512003
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511987
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346709
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7511971
methyl 2-[2-(diethylamino)ethyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43961719
2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927192
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43962406
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 44927068
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 43961075
2,4-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960283
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346475
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 41076398

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide (CID 41046769) is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide is CCN(CC)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2c(OC)ccc(C)c2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
The InChIKey is LEIOHGGAFRFOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-6-25(7-2)14-15-26(22(27)17-10-8-9-11-19(17)32(5,28)29)23-24-20-18(30-4)13-12-16(3)21(20)31-23/h8-13H,6-7,14-15H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide?
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide has a molecular weight of 475.64 g/mol, XLogP of 4.01, 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-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide is sourced from PubChem (CID 41046769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).