N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide

C24H21Cl2N3O2S2 — CID 43994732

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)CCCSc3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H21Cl2N3O2S2/c1-31-20-9-8-19(26)23-22(20)28-24(33-23)29(15-16-10-12-27-13-11-16)21(30)3-2-14-32-18-6-4-17(25)5-7-18/h4-13H,2-3,14-15H2,1H3
InChIKeyJVEYLHLTOSXLCF-UHFFFAOYSA-N
MW518.49 g/mol
LogP7.11
Rot. Bonds9

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide (PubChem CID 43994732) has the molecular formula C24H21Cl2N3O2S2 and a molecular weight of 518.49 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide
PubChem CID43994732
Molecular FormulaC24H21Cl2N3O2S2
Molecular Weight518.49 g/mol
Exact Mass517.05
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)CCCSc3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H21Cl2N3O2S2/c1-31-20-9-8-19(26)23-22(20)28-24(33-23)29(15-16-10-12-27-13-11-16)21(30)3-2-14-32-18-6-4-17(25)5-7-18/h4-13H,2-3,14-15H2,1H3
InChIKeyJVEYLHLTOSXLCF-UHFFFAOYSA-N
XLogP7.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide 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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 43994729
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 43965527
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44932346
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41319296
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325668
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
CID 44931813
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319211
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 43994723
3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41004732
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963021
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937670
4-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41019013

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide (CID 43994732) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide is COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)CCCSc3ccc(Cl)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide?
The InChIKey is JVEYLHLTOSXLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S2/c1-31-20-9-8-19(26)23-22(20)28-24(33-23)29(15-16-10-12-27-13-11-16)21(30)3-2-14-32-18-6-4-17(25)5-7-18/h4-13H,2-3,14-15H2,1H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide has a molecular weight of 518.49 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide is sourced from PubChem (CID 43994732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).