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

C24H22ClN3O2S2 — CID 43994729

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)CCCSc3ccccc3)nc12
InChIInChI=1S/C24H22ClN3O2S2/c1-30-20-10-9-19(25)23-22(20)27-24(32-23)28(16-17-11-13-26-14-12-17)21(29)8-5-15-31-18-6-3-2-4-7-18/h2-4,6-7,9-14H,5,8,15-16H2,1H3
InChIKeyWAYAXRYBVXXJDN-UHFFFAOYSA-N
MW484.05 g/mol
LogP6.46
Rot. Bonds9

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide (PubChem CID 43994729) has the molecular formula C24H22ClN3O2S2 and a molecular weight of 484.05 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
PubChem CID43994729
Molecular FormulaC24H22ClN3O2S2
Molecular Weight484.05 g/mol
Exact Mass483.08
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)CCCSc3ccccc3)nc12
InChIInChI=1S/C24H22ClN3O2S2/c1-30-20-10-9-19(25)23-22(20)27-24(32-23)28(16-17-11-13-26-14-12-17)21(29)8-5-15-31-18-6-3-2-4-7-18/h2-4,6-7,9-14H,5,8,15-16H2,1H3
InChIKeyWAYAXRYBVXXJDN-UHFFFAOYSA-N
XLogP6.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.05
LogP ≤ 56.46
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-phenylsulfanyl-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-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 43994732
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319211
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325668
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41319296
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 41085454
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44932346
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340270
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 43994723
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide
CID 41348672
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide
CID 41076474
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989773
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963021

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide (CID 43994729) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide is COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)CCCSc3ccccc3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide?
The InChIKey is WAYAXRYBVXXJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S2/c1-30-20-10-9-19(25)23-22(20)27-24(32-23)28(16-17-11-13-26-14-12-17)21(29)8-5-15-31-18-6-3-2-4-7-18/h2-4,6-7,9-14H,5,8,15-16H2,1H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide has a molecular weight of 484.05 g/mol, XLogP of 6.46, 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-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide is sourced from PubChem (CID 43994729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).