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

C25H33N3O3S2 — CID 41085713

IUPACN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(OC)cc3)nc12
InChIInChI=1S/C25H33N3O3S2/c1-5-31-21-9-6-10-22-24(21)26-25(33-22)28(17-8-16-27(2)3)23(29)11-7-18-32-20-14-12-19(30-4)13-15-20/h6,9-10,12-15H,5,7-8,11,16-18H2,1-4H3
InChIKeyQCYZSBRZZOIKPW-UHFFFAOYSA-N
MW487.69 g/mol
LogP5.56
Rot. Bonds13

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

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide (PubChem CID 41085713) has the molecular formula C25H33N3O3S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
PubChem CID41085713
Molecular FormulaC25H33N3O3S2
Molecular Weight487.69 g/mol
Exact Mass487.20
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(OC)cc3)nc12
InChIInChI=1S/C25H33N3O3S2/c1-5-31-21-9-6-10-22-24(21)26-25(33-22)28(17-8-16-27(2)3)23(29)11-7-18-32-20-14-12-19(30-4)13-15-20/h6,9-10,12-15H,5,7-8,11,16-18H2,1-4H3
InChIKeyQCYZSBRZZOIKPW-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937645
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41343811
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937359
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085675
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026342
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937670
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937642
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321170
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 43960722
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085763
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44932535
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41320329

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide (CID 41085713) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide is CCOc1cccc2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(OC)cc3)nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The InChIKey is QCYZSBRZZOIKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S2/c1-5-31-21-9-6-10-22-24(21)26-25(33-22)28(17-8-16-27(2)3)23(29)11-7-18-32-20-14-12-19(30-4)13-15-20/h6,9-10,12-15H,5,7-8,11,16-18H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
N-[3-(dimethylamino)propyl]-N-(4-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-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide is sourced from PubChem (CID 41085713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).