N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C17H22N4O2S2 — CID 8007682

IUPACN-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)s1
InChIInChI=1S/C17H22N4O2S2/c1-5-6-13(22)19-16-20-21-17(25-16)24-9-14(23)18-15-11(3)7-10(2)8-12(15)4/h7-8H,5-6,9H2,1-4H3,(H,18,23)(H,19,20,22)
InChIKeyNNMWHGRLBUXNJT-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.93
Rot. Bonds7

About N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 8007682) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID8007682
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC NameN-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)s1
InChIInChI=1S/C17H22N4O2S2/c1-5-6-13(22)19-16-20-21-17(25-16)24-9-14(23)18-15-11(3)7-10(2)8-12(15)4/h7-8H,5-6,9H2,1-4H3,(H,18,23)(H,19,20,22)
InChIKeyNNMWHGRLBUXNJT-UHFFFAOYSA-N
XLogP3.93
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220481
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2670694
N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 44956481
2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 17395589
2-[[2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 40973019
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29154805
2-(2,4-dimethylphenyl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701543
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462674
2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 30399532

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 8007682) is N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)s1.
What is the InChIKey of N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is NNMWHGRLBUXNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-5-6-13(22)19-16-20-21-17(25-16)24-9-14(23)18-15-11(3)7-10(2)8-12(15)4/h7-8H,5-6,9H2,1-4H3,(H,18,23)(H,19,20,22).
What are the key properties of N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 378.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 8007682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).