2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

C17H25N5O3S3 — CID 16500061

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C17H25N5O3S3/c1-5-6-9-18-16-20-21-17(27-16)26-11-15(23)19-13-8-7-12(2)14(10-13)28(24,25)22(3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,20)(H,19,23)
InChIKeyJJGNKMOLAPYRFI-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.04
Rot. Bonds10

About 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (PubChem CID 16500061) has the molecular formula C17H25N5O3S3 and a molecular weight of 443.62 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
PubChem CID16500061
Molecular FormulaC17H25N5O3S3
Molecular Weight443.62 g/mol
Exact Mass443.11
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C17H25N5O3S3/c1-5-6-9-18-16-20-21-17(27-16)26-11-15(23)19-13-8-7-12(2)14(10-13)28(24,25)22(3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,20)(H,19,23)
InChIKeyJJGNKMOLAPYRFI-UHFFFAOYSA-N
XLogP3.04
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 5193892
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16524191
4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 9105285
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 2553208
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 34775135
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969674
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910792
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24523549
N-(4-propan-2-ylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8909930
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4650694
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 44956938

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (CID 16500061) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is CCCCNc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The InChIKey is JJGNKMOLAPYRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S3/c1-5-6-9-18-16-20-21-17(27-16)26-11-15(23)19-13-8-7-12(2)14(10-13)28(24,25)22(3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,20)(H,19,23).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide has a molecular weight of 443.62 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 16500061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).