2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide

C23H27ClFN3O2S — CID 43960623

IUPAC2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCCN(CC)CCN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H27ClFN3O2S/c1-5-27(6-2)14-15-28(22-26-20-18(25)8-7-9-19(20)31-22)21(29)23(3,4)30-17-12-10-16(24)11-13-17/h7-13H,5-6,14-15H2,1-4H3
InChIKeyGYBIJDLSMOFAKP-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.62
Rot. Bonds9

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

2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 43960623) has the molecular formula C23H27ClFN3O2S and a molecular weight of 464.01 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID43960623
Molecular FormulaC23H27ClFN3O2S
Molecular Weight464.01 g/mol
Exact Mass463.15
IUPAC Name2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCCN(CC)CCN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H27ClFN3O2S/c1-5-27(6-2)14-15-28(22-26-20-18(25)8-7-9-19(20)31-22)21(29)23(3,4)30-17-12-10-16(24)11-13-17/h7-13H,5-6,14-15H2,1-4H3
InChIKeyGYBIJDLSMOFAKP-UHFFFAOYSA-N
XLogP5.62
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511634
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43961473
2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41345638
2-(4-chlorophenoxy)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
CID 43997183
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43959806
2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 43964498
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 43966625
N-[2-(diethylamino)ethyl]-3-fluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511642
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926100
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide
CID 43959817
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 41345648
N-[2-(diethylamino)ethyl]-2,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43960997

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 43960623) is 2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide is CCN(CC)CCN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is GYBIJDLSMOFAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O2S/c1-5-27(6-2)14-15-28(22-26-20-18(25)8-7-9-19(20)31-22)21(29)23(3,4)30-17-12-10-16(24)11-13-17/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of 2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 464.01 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 43960623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).