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

C22H26ClF2N3O2S — CID 16798965

IUPACN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3c(F)cccc3F)nc12.Cl
InChIInChI=1S/C22H25F2N3O2S.ClH/c1-4-26(5-2)13-14-27(21(28)19-15(23)9-7-10-16(19)24)22-25-20-17(29-6-3)11-8-12-18(20)30-22;/h7-12H,4-6,13-14H2,1-3H3;1H
InChIKeyNOMANLMPMSXTNW-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.38
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride (PubChem CID 16798965) has the molecular formula C22H26ClF2N3O2S and a molecular weight of 469.99 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride
PubChem CID16798965
Molecular FormulaC22H26ClF2N3O2S
Molecular Weight469.99 g/mol
Exact Mass469.14
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3c(F)cccc3F)nc12.Cl
InChIInChI=1S/C22H25F2N3O2S.ClH/c1-4-26(5-2)13-14-27(21(28)19-15(23)9-7-10-16(19)24)22-25-20-17(29-6-3)11-8-12-18(20)30-22;/h7-12H,4-6,13-14H2,1-3H3;1H
InChIKeyNOMANLMPMSXTNW-UHFFFAOYSA-N
XLogP5.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 7512408
4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959733
5-chloro-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41345533
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride
CID 53351275
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43959764
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 43962105
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927530
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44926079
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 43962794
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 43960859
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 43961403

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride (CID 16798965) is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3c(F)cccc3F)nc12.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride?
The InChIKey is NOMANLMPMSXTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2S.ClH/c1-4-26(5-2)13-14-27(21(28)19-15(23)9-7-10-16(19)24)22-25-20-17(29-6-3)11-8-12-18(20)30-22;/h7-12H,4-6,13-14H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride has a molecular weight of 469.99 g/mol, XLogP of 5.38, 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-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride is sourced from PubChem (CID 16798965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).