N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide

C24H31N3O3S — CID 43960027

IUPACN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESCCN(CC)CCN(C(=O)CCc1ccccc1)c1nc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C24H31N3O3S/c1-5-26(6-2)14-15-27(23(28)13-12-18-10-8-7-9-11-18)24-25-19-16-20(29-3)21(30-4)17-22(19)31-24/h7-11,16-17H,5-6,12-15H2,1-4H3
InChIKeyOIQNZCQUMQZHCP-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.62
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide

N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide (PubChem CID 43960027) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
PubChem CID43960027
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESCCN(CC)CCN(C(=O)CCc1ccccc1)c1nc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C24H31N3O3S/c1-5-26(6-2)14-15-27(23(28)13-12-18-10-8-7-9-11-18)24-25-19-16-20(29-3)21(30-4)17-22(19)31-24/h7-11,16-17H,5-6,12-15H2,1-4H3
InChIKeyOIQNZCQUMQZHCP-UHFFFAOYSA-N
XLogP4.62
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7511811
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
CID 41345278
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 44926502
4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926583
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43960021
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 43958972
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 41346089
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
CID 44926607
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 43960025
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 43960022
2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44926558
2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41346063

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide (CID 43960027) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide is CCN(CC)CCN(C(=O)CCc1ccccc1)c1nc2cc(OC)c(OC)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The InChIKey is OIQNZCQUMQZHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-5-26(6-2)14-15-27(23(28)13-12-18-10-8-7-9-11-18)24-25-19-16-20(29-3)21(30-4)17-22(19)31-24/h7-11,16-17H,5-6,12-15H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide has a molecular weight of 441.60 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 43960027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).