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

C24H31N3OS2 — CID 43962810

IUPACN-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
SMILESCCSc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C24H31N3OS2/c1-6-26(7-2)12-13-27(23(28)19-10-9-11-20(16-19)29-8-3)24-25-22-18(5)14-17(4)15-21(22)30-24/h9-11,14-16H,6-8,12-13H2,1-5H3
InChIKeyHQRFAHLMPQJSHX-UHFFFAOYSA-N
MW441.67 g/mol
LogP6.01
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide (PubChem CID 43962810) has the molecular formula C24H31N3OS2 and a molecular weight of 441.67 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
PubChem CID43962810
Molecular FormulaC24H31N3OS2
Molecular Weight441.67 g/mol
Exact Mass441.19
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
SMILESCCSc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C24H31N3OS2/c1-6-26(7-2)12-13-27(23(28)19-10-9-11-20(16-19)29-8-3)24-25-22-18(5)14-17(4)15-21(22)30-24/h9-11,14-16H,6-8,12-13H2,1-5H3
InChIKeyHQRFAHLMPQJSHX-UHFFFAOYSA-N
XLogP6.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.67
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928359
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 41046439
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928136
3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43960187
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43960188
4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926850
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580358
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide
CID 41046430
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344409
3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43963111

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide (CID 43962810) is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide is CCSc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cc(C)cc3s2)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide?
The InChIKey is HQRFAHLMPQJSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS2/c1-6-26(7-2)12-13-27(23(28)19-10-9-11-20(16-19)29-8-3)24-25-22-18(5)14-17(4)15-21(22)30-24/h9-11,14-16H,6-8,12-13H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide?
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide has a molecular weight of 441.67 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-ethylsulfanylbenzamide is sourced from PubChem (CID 43962810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).