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

C22H26ClF2N3OS2 — CID 44928359

IUPACN-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(F)cc(F)cc3s2)c1.Cl
InChIInChI=1S/C22H25F2N3OS2.ClH/c1-4-26(5-2)10-11-27(21(28)15-8-7-9-17(12-15)29-6-3)22-25-20-18(24)13-16(23)14-19(20)30-22;/h7-9,12-14H,4-6,10-11H2,1-3H3;1H
InChIKeyMBNSRLRHDAJEMC-UHFFFAOYSA-N
MW486.05 g/mol
LogP6.10
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44928359) has the molecular formula C22H26ClF2N3OS2 and a molecular weight of 486.05 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
PubChem CID44928359
Molecular FormulaC22H26ClF2N3OS2
Molecular Weight486.05 g/mol
Exact Mass485.12
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(F)cc(F)cc3s2)c1.Cl
InChIInChI=1S/C22H25F2N3OS2.ClH/c1-4-26(5-2)10-11-27(21(28)15-8-7-9-17(12-15)29-6-3)22-25-20-18(24)13-16(23)14-19(20)30-22;/h7-9,12-14H,4-6,10-11H2,1-3H3;1H
InChIKeyMBNSRLRHDAJEMC-UHFFFAOYSA-N
XLogP6.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.05
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 43962810
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 7512021
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 27637974
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
CID 44927371
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44927367
N-[2-(diethylamino)ethyl]-3-fluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511642
5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44927327
3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41344757
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511634
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928136
N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41045359
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)acetamide
CID 43961543

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride (CID 44928359) is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride is CCSc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(F)cc(F)cc3s2)c1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is MBNSRLRHDAJEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3OS2.ClH/c1-4-26(5-2)10-11-27(21(28)15-8-7-9-17(12-15)29-6-3)22-25-20-18(24)13-16(23)14-19(20)30-22;/h7-9,12-14H,4-6,10-11H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 486.05 g/mol, XLogP of 6.10, 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-difluoro-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44928359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).