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

C24H31N3OS2 — CID 43962792

IUPACN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide
SMILESCCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(CC)cccc3s2)cc1
InChIInChI=1S/C24H31N3OS2/c1-5-18-10-9-11-21-22(18)25-24(30-21)27(17-16-26(6-2)7-3)23(28)19-12-14-20(15-13-19)29-8-4/h9-15H,5-8,16-17H2,1-4H3
InChIKeyNSWSGVBCVZOXOI-UHFFFAOYSA-N
MW441.67 g/mol
LogP5.96
Rot. Bonds10

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

N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide (PubChem CID 43962792) has the molecular formula C24H31N3OS2 and a molecular weight of 441.67 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide
PubChem CID43962792
Molecular FormulaC24H31N3OS2
Molecular Weight441.67 g/mol
Exact Mass441.19
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide
SMILESCCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(CC)cccc3s2)cc1
InChIInChI=1S/C24H31N3OS2/c1-5-18-10-9-11-21-22(18)25-24(30-21)27(17-16-26(6-2)7-3)23(28)19-12-14-20(15-13-19)29-8-4/h9-15H,5-8,16-17H2,1-4H3
InChIKeyNSWSGVBCVZOXOI-UHFFFAOYSA-N
XLogP5.96
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.67
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41045691
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 43962789
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44928598
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44927930
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44928243
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937642
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925772
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 43962810
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926100
N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045501
4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide (CID 43962792) is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide is CCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(CC)cccc3s2)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide?
The InChIKey is NSWSGVBCVZOXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS2/c1-5-18-10-9-11-21-22(18)25-24(30-21)27(17-16-26(6-2)7-3)23(28)19-12-14-20(15-13-19)29-8-4/h9-15H,5-8,16-17H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide?
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide has a molecular weight of 441.67 g/mol, XLogP of 5.96, 10 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-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide is sourced from PubChem (CID 43962792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).