N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

C21H23FN4O3S2 — CID 25321946

IUPACN-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCN(C)CCCN(C(=O)CCSc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C21H23FN4O3S2/c1-24(2)11-3-12-25(20(27)10-13-30-17-7-4-15(22)5-8-17)21-23-18-9-6-16(26(28)29)14-19(18)31-21/h4-9,14H,3,10-13H2,1-2H3
InChIKeyWEUYXWXHEOGTEP-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.81
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 25321946) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
PubChem CID25321946
Molecular FormulaC21H23FN4O3S2
Molecular Weight462.57 g/mol
Exact Mass462.12
IUPAC NameN-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCN(C)CCCN(C(=O)CCSc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C21H23FN4O3S2/c1-24(2)11-3-12-25(20(27)10-13-30-17-7-4-15(22)5-8-17)21-23-18-9-6-16(26(28)29)14-19(18)31-21/h4-9,14H,3,10-13H2,1-2H3
InChIKeyWEUYXWXHEOGTEP-UHFFFAOYSA-N
XLogP4.81
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide 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-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 44931730
N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 41085559
N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 41085406
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086759
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-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931732
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44931967
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937829
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585934
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927654
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928098
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41016505

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (CID 25321946) is N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is CN(C)CCCN(C(=O)CCSc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is WEUYXWXHEOGTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c1-24(2)11-3-12-25(20(27)10-13-30-17-7-4-15(22)5-8-17)21-23-18-9-6-16(26(28)29)14-19(18)31-21/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 462.57 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 25321946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).