2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide

C18H25N5O2S2 — CID 16531231

IUPAC2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)NC(=O)NCCC(C)C)s2)c1C
InChIInChI=1S/C18H25N5O2S2/c1-11(2)8-9-19-16(25)21-15(24)10-26-18-23-22-17(27-18)20-14-7-5-6-12(3)13(14)4/h5-7,11H,8-10H2,1-4H3,(H,20,22)(H2,19,21,24,25)
InChIKeyHYFFMGKZMIUGNC-UHFFFAOYSA-N
MW407.57 g/mol
LogP3.86
Rot. Bonds8

About 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 16531231) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID16531231
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)NC(=O)NCCC(C)C)s2)c1C
InChIInChI=1S/C18H25N5O2S2/c1-11(2)8-9-19-16(25)21-15(24)10-26-18-23-22-17(27-18)20-14-7-5-6-12(3)13(14)4/h5-7,11H,8-10H2,1-4H3,(H,20,22)(H2,19,21,24,25)
InChIKeyHYFFMGKZMIUGNC-UHFFFAOYSA-N
XLogP3.86
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2583699
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2583793
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2585654
N-(tert-butylcarbamoyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2652371
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
N-[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 8857343
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 9483825
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9483807
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 18101310
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24520942
N-(4-tert-butylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23987103

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (CID 16531231) is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide is Cc1cccc(Nc2nnc(SCC(=O)NC(=O)NCCC(C)C)s2)c1C.
What is the InChIKey of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is HYFFMGKZMIUGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c1-11(2)8-9-19-16(25)21-15(24)10-26-18-23-22-17(27-18)20-14-7-5-6-12(3)13(14)4/h5-7,11H,8-10H2,1-4H3,(H,20,22)(H2,19,21,24,25).
What are the key properties of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 407.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 16531231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).