2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C15H20N4O3S3 — CID 100516477

IUPAC2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)s1
InChIInChI=1S/C15H20N4O3S3/c1-5-9-23-15-18-17-14(24-15)16-13(20)11-7-6-8-12(10(11)2)19(3)25(4,21)22/h6-8H,5,9H2,1-4H3,(H,16,17,20)
InChIKeyGYAMGLGHORUZKP-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.00
Rot. Bonds7

About 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100516477) has the molecular formula C15H20N4O3S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100516477
Molecular FormulaC15H20N4O3S3
Molecular Weight400.55 g/mol
Exact Mass400.07
IUPAC Name2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)s1
InChIInChI=1S/C15H20N4O3S3/c1-5-9-23-15-18-17-14(24-15)16-13(20)11-7-6-8-12(10(11)2)19(3)25(4,21)22/h6-8H,5,9H2,1-4H3,(H,16,17,20)
InChIKeyGYAMGLGHORUZKP-UHFFFAOYSA-N
XLogP3.00
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 5050280
2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4985315
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17321811
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100753810
1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 91995911
N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
2-prop-2-enylsulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 5190615
2,3-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 8838612
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide
CID 100711277
N-(2-chlorophenyl)-2-methyl-3-[methyl(methylsulfonyl)amino]benzamide
CID 47001301

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100516477) is 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCCSc1nnc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)s1.
What is the InChIKey of 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is GYAMGLGHORUZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S3/c1-5-9-23-15-18-17-14(24-15)16-13(20)11-7-6-8-12(10(11)2)19(3)25(4,21)22/h6-8H,5,9H2,1-4H3,(H,16,17,20).
What are the key properties of 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 400.55 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100516477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).