N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide

C24H31N3OS — CID 41346234

IUPACN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(C)c(C)c1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C24H31N3OS/c1-7-26(8-2)13-14-27(23(28)20-11-9-16(3)18(5)15-20)24-25-22-19(6)17(4)10-12-21(22)29-24/h9-12,15H,7-8,13-14H2,1-6H3
InChIKeyNMQZARDDVSIWHA-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.52
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide (PubChem CID 41346234) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
PubChem CID41346234
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(C)c(C)c1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C24H31N3OS/c1-7-26(8-2)13-14-27(23(28)20-11-9-16(3)18(5)15-20)24-25-22-19(6)17(4)10-12-21(22)29-24/h9-12,15H,7-8,13-14H2,1-6H3
InChIKeyNMQZARDDVSIWHA-UHFFFAOYSA-N
XLogP5.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44926764
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-diethoxybenzamide
CID 43961113
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
CID 44926742
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510746
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346274
4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798981
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44928598
N-[2-(diethylamino)ethyl]-3,4-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946931
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44927501
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44926734
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7511971

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide (CID 41346234) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide is CCN(CC)CCN(C(=O)c1ccc(C)c(C)c1)c1nc2c(C)c(C)ccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide?
The InChIKey is NMQZARDDVSIWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-7-26(8-2)13-14-27(23(28)20-11-9-16(3)18(5)15-20)24-25-22-19(6)17(4)10-12-21(22)29-24/h9-12,15H,7-8,13-14H2,1-6H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide?
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide has a molecular weight of 409.60 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide is sourced from PubChem (CID 41346234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).