N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide

C25H33N3O3S2 — CID 41085675

IUPACN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCCOc1ccc2nc(N(CCCN(C)C)C(=O)CCCSc3ccc(OC)cc3)sc2c1
InChIInChI=1S/C25H33N3O3S2/c1-5-31-20-11-14-22-23(18-20)33-25(26-22)28(16-7-15-27(2)3)24(29)8-6-17-32-21-12-9-19(30-4)10-13-21/h9-14,18H,5-8,15-17H2,1-4H3
InChIKeyRZAJUVYSMTVKLT-UHFFFAOYSA-N
MW487.69 g/mol
LogP5.56
Rot. Bonds13

About N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide

N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide (PubChem CID 41085675) has the molecular formula C25H33N3O3S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
PubChem CID41085675
Molecular FormulaC25H33N3O3S2
Molecular Weight487.69 g/mol
Exact Mass487.20
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCCOc1ccc2nc(N(CCCN(C)C)C(=O)CCCSc3ccc(OC)cc3)sc2c1
InChIInChI=1S/C25H33N3O3S2/c1-5-31-20-11-14-22-23(18-20)33-25(26-22)28(16-7-15-27(2)3)24(29)8-6-17-32-21-12-9-19(30-4)10-13-21/h9-14,18H,5-8,15-17H2,1-4H3
InChIKeyRZAJUVYSMTVKLT-UHFFFAOYSA-N
XLogP5.56
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937526
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324589
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41347055
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085763
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 41026099
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937327
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937632
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085713
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718683
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086759
N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937615
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937670

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide (CID 41085675) is N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide is CCOc1ccc2nc(N(CCCN(C)C)C(=O)CCCSc3ccc(OC)cc3)sc2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The InChIKey is RZAJUVYSMTVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S2/c1-5-31-20-11-14-22-23(18-20)33-25(26-22)28(16-7-15-27(2)3)24(29)8-6-17-32-21-12-9-19(30-4)10-13-21/h9-14,18H,5-8,15-17H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide has a molecular weight of 487.69 g/mol, XLogP of 5.56, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide is sourced from PubChem (CID 41085675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).