2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

C18H26N4OS2 — CID 16500144

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCCCNc1nnc(SC(C)C(=O)Nc2c(C)cc(C)cc2C)s1
InChIInChI=1S/C18H26N4OS2/c1-6-7-8-19-17-21-22-18(25-17)24-14(5)16(23)20-15-12(3)9-11(2)10-13(15)4/h9-10,14H,6-8H2,1-5H3,(H,19,21)(H,20,23)
InChIKeyQNJGZOHZQYOGCX-UHFFFAOYSA-N
MW378.57 g/mol
LogP4.79
Rot. Bonds8

About 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 16500144) has the molecular formula C18H26N4OS2 and a molecular weight of 378.57 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID16500144
Molecular FormulaC18H26N4OS2
Molecular Weight378.57 g/mol
Exact Mass378.15
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCCCNc1nnc(SC(C)C(=O)Nc2c(C)cc(C)cc2C)s1
InChIInChI=1S/C18H26N4OS2/c1-6-7-8-19-17-21-22-18(25-17)24-14(5)16(23)20-15-12(3)9-11(2)10-13(15)4/h9-10,14H,6-8H2,1-5H3,(H,19,21)(H,20,23)
InChIKeyQNJGZOHZQYOGCX-UHFFFAOYSA-N
XLogP4.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 30932247
(2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 9101909
(2S)-N-(2,6-difluorophenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993497
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 18091281
N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 86919102
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 18091282
(2R)-N-(2,5-dichlorophenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8910854
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965329
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327
2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 47944690
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (CID 16500144) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is CCCCNc1nnc(SC(C)C(=O)Nc2c(C)cc(C)cc2C)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is QNJGZOHZQYOGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS2/c1-6-7-8-19-17-21-22-18(25-17)24-14(5)16(23)20-15-12(3)9-11(2)10-13(15)4/h9-10,14H,6-8H2,1-5H3,(H,19,21)(H,20,23).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 378.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 16500144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).