4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide

C17H23N5O2S2 — CID 9105285

IUPAC4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCCCCNc1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)s1
InChIInChI=1S/C17H23N5O2S2/c1-4-5-10-18-16-20-21-17(26-16)25-11-14(23)19-13-8-6-12(7-9-13)15(24)22(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,18,20)(H,19,23)
InChIKeyWRKRDOBAHQYZIR-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.18
Rot. Bonds9

About 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide

4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 9105285) has the molecular formula C17H23N5O2S2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID9105285
Molecular FormulaC17H23N5O2S2
Molecular Weight393.54 g/mol
Exact Mass393.13
IUPAC Name4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCCCCNc1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)s1
InChIInChI=1S/C17H23N5O2S2/c1-4-5-10-18-16-20-21-17(26-16)25-11-14(23)19-13-8-6-12(7-9-13)15(24)22(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,18,20)(H,19,23)
InChIKeyWRKRDOBAHQYZIR-UHFFFAOYSA-N
XLogP3.18
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16500061
N-(4-propan-2-ylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8909930
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 2553208
N-(4-acetylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969830
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 16500089
N,N-dimethyl-4-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]benzamide
CID 2532520
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24523549
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
4-[[2-(butylamino)acetyl]amino]-N,N-dimethylbenzamide
CID 54815422
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910792
N,N-dimethyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 55526170
N-(4-fluorophenyl)-2-[methyl-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 8911104

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (CID 9105285) is 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is CCCCNc1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)s1.
What is the InChIKey of 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is WRKRDOBAHQYZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S2/c1-4-5-10-18-16-20-21-17(26-16)25-11-14(23)19-13-8-6-12(7-9-13)15(24)22(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,18,20)(H,19,23).
What are the key properties of 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 393.54 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 9105285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).