1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

C14H21N7O2S — CID 47780397

IUPAC1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2cn(CC(=O)N(C)C)nn2)s1
InChIInChI=1S/C14H21N7O2S/c1-5-9(6-2)13-17-18-14(24-13)15-12(23)10-7-21(19-16-10)8-11(22)20(3)4/h7,9H,5-6,8H2,1-4H3,(H,15,18,23)
InChIKeyLRVMNVBAGXUWAQ-UHFFFAOYSA-N
MW351.44 g/mol
LogP1.37
Rot. Bonds7

About 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (PubChem CID 47780397) has the molecular formula C14H21N7O2S and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
PubChem CID47780397
Molecular FormulaC14H21N7O2S
Molecular Weight351.44 g/mol
Exact Mass351.15
IUPAC Name1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2cn(CC(=O)N(C)C)nn2)s1
InChIInChI=1S/C14H21N7O2S/c1-5-9(6-2)13-17-18-14(24-13)15-12(23)10-7-21(19-16-10)8-11(22)20(3)4/h7,9H,5-6,8H2,1-4H3,(H,15,18,23)
InChIKeyLRVMNVBAGXUWAQ-UHFFFAOYSA-N
XLogP1.37
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (CID 47780397) is 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is CCC(CC)c1nnc(NC(=O)c2cn(CC(=O)N(C)C)nn2)s1.
What is the InChIKey of 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The InChIKey is LRVMNVBAGXUWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2S/c1-5-9(6-2)13-17-18-14(24-13)15-12(23)10-7-21(19-16-10)8-11(22)20(3)4/h7,9H,5-6,8H2,1-4H3,(H,15,18,23).
What are the key properties of 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide has a molecular weight of 351.44 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 47780397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).