N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

C25H33N3O3S2 — CID 41026537

IUPACN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCCN(CC)CCN(C(=O)CCSc1ccc(C)cc1)c1nc2c(OC)ccc(OC)c2s1
InChIInChI=1S/C25H33N3O3S2/c1-6-27(7-2)15-16-28(22(29)14-17-32-19-10-8-18(3)9-11-19)25-26-23-20(30-4)12-13-21(31-5)24(23)33-25/h8-13H,6-7,14-17H2,1-5H3
InChIKeyOCNQXXCCWDIUOX-UHFFFAOYSA-N
MW487.69 g/mol
LogP5.48
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 41026537) has the molecular formula C25H33N3O3S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID41026537
Molecular FormulaC25H33N3O3S2
Molecular Weight487.69 g/mol
Exact Mass487.20
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCCN(CC)CCN(C(=O)CCSc1ccc(C)cc1)c1nc2c(OC)ccc(OC)c2s1
InChIInChI=1S/C25H33N3O3S2/c1-6-27(7-2)15-16-28(22(29)14-17-32-19-10-8-18(3)9-11-19)25-26-23-20(30-4)12-13-21(31-5)24(23)33-25/h8-13H,6-7,14-17H2,1-5H3
InChIKeyOCNQXXCCWDIUOX-UHFFFAOYSA-N
XLogP5.48
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44927800
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 41085454
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026539
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928487
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085597
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 30710884
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927668
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
CID 44931813
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 41026283
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide
CID 41348672
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937574

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (CID 41026537) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is CCN(CC)CCN(C(=O)CCSc1ccc(C)cc1)c1nc2c(OC)ccc(OC)c2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is OCNQXXCCWDIUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S2/c1-6-27(7-2)15-16-28(22(29)14-17-32-19-10-8-18(3)9-11-19)25-26-23-20(30-4)12-13-21(31-5)24(23)33-25/h8-13H,6-7,14-17H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 487.69 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 41026537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).