2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C15H19ClN4O4S3 — CID 133265131

IUPAC2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nnc(SC)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C15H19ClN4O4S3/c1-5-10(13(21)17-14-18-19-15(25-3)26-14)20(27(4,22)23)11-8-9(16)6-7-12(11)24-2/h6-8,10H,5H2,1-4H3,(H,17,18,21)
InChIKeyGDAYYWAOVJZQKB-UHFFFAOYSA-N
MW451.00 g/mol
LogP3.11
Rot. Bonds8

About 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 133265131) has the molecular formula C15H19ClN4O4S3 and a molecular weight of 451.00 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID133265131
Molecular FormulaC15H19ClN4O4S3
Molecular Weight451.00 g/mol
Exact Mass450.03
IUPAC Name2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nnc(SC)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C15H19ClN4O4S3/c1-5-10(13(21)17-14-18-19-15(25-3)26-14)20(27(4,22)23)11-8-9(16)6-7-12(11)24-2/h6-8,10H,5H2,1-4H3,(H,17,18,21)
InChIKeyGDAYYWAOVJZQKB-UHFFFAOYSA-N
XLogP3.11
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)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

2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-chlorophenyl)butanamide
CID 132669270
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100563373
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-methoxyphenyl)butanamide
CID 132668084
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-ethylphenyl)butanamide
CID 132667627
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)butanamide
CID 50944939
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125051895
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-chloro-2-methylphenyl)butanamide
CID 132673434
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125052525
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265087
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125042859
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100654352

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 133265131) is 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(C(=O)Nc1nnc(SC)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is GDAYYWAOVJZQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O4S3/c1-5-10(13(21)17-14-18-19-15(25-3)26-14)20(27(4,22)23)11-8-9(16)6-7-12(11)24-2/h6-8,10H,5H2,1-4H3,(H,17,18,21).
What are the key properties of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 451.00 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 133265131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).