2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

C21H28N6O2S2 — CID 17019292

IUPAC2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)C(C)Sc2nnc(COc3c(C)cccc3C)n2C(C)C)s1
InChIInChI=1S/C21H28N6O2S2/c1-7-17-24-25-20(31-17)22-19(28)15(6)30-21-26-23-16(27(21)12(2)3)11-29-18-13(4)9-8-10-14(18)5/h8-10,12,15H,7,11H2,1-6H3,(H,22,25,28)
InChIKeyXDTIJPQBAGPXPY-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.59
Rot. Bonds9

About 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 17019292) has the molecular formula C21H28N6O2S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID17019292
Molecular FormulaC21H28N6O2S2
Molecular Weight460.63 g/mol
Exact Mass460.17
IUPAC Name2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)C(C)Sc2nnc(COc3c(C)cccc3C)n2C(C)C)s1
InChIInChI=1S/C21H28N6O2S2/c1-7-17-24-25-20(31-17)22-19(28)15(6)30-21-26-23-16(27(21)12(2)3)11-29-18-13(4)9-8-10-14(18)5/h8-10,12,15H,7,11H2,1-6H3,(H,22,25,28)
InChIKeyXDTIJPQBAGPXPY-UHFFFAOYSA-N
XLogP4.59
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43869720
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6495743
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013291
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 6500207
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501526
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 6500221
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 24501530
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487042
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 41008986
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867825
(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 41003037
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884130

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (CID 17019292) is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is CCc1nnc(NC(=O)C(C)Sc2nnc(COc3c(C)cccc3C)n2C(C)C)s1.
What is the InChIKey of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is XDTIJPQBAGPXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S2/c1-7-17-24-25-20(31-17)22-19(28)15(6)30-21-26-23-16(27(21)12(2)3)11-29-18-13(4)9-8-10-14(18)5/h8-10,12,15H,7,11H2,1-6H3,(H,22,25,28).
What are the key properties of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 460.63 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 17019292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).