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

C22H25F2N3O2S — CID 43960478

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C22H25F2N3O2S/c1-4-26(5-2)11-12-27(21(28)15-7-9-17(23)18(24)13-15)22-25-19-10-8-16(29-6-3)14-20(19)30-22/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyDAQCELYNQSHSPL-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.96
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide (PubChem CID 43960478) has the molecular formula C22H25F2N3O2S and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
PubChem CID43960478
Molecular FormulaC22H25F2N3O2S
Molecular Weight433.52 g/mol
Exact Mass433.16
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C22H25F2N3O2S/c1-4-26(5-2)11-12-27(21(28)15-7-9-17(23)18(24)13-15)22-25-19-10-8-16(29-6-3)14-20(19)30-22/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyDAQCELYNQSHSPL-UHFFFAOYSA-N
XLogP4.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 41345005
4-acetyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925219
4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959342
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925210
4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925212
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-difluorobenzamide
CID 43960987
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43959334
N-[2-(diethylamino)ethyl]-4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511231
4-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511225
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395
N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43961088
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511235

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide (CID 43960478) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(F)c(F)c3)sc2c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide?
The InChIKey is DAQCELYNQSHSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2S/c1-4-26(5-2)11-12-27(21(28)15-7-9-17(23)18(24)13-15)22-25-19-10-8-16(29-6-3)14-20(19)30-22/h7-10,13-14H,4-6,11-12H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide?
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide has a molecular weight of 433.52 g/mol, XLogP of 4.96, 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-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide is sourced from PubChem (CID 43960478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).