3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide

C18H30N6O2S2 — CID 139565230

IUPAC3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nnc(CCCCC2=NNC(NC(=O)CC(C)C)S2)s1
InChIInChI=1S/C18H30N6O2S2/c1-11(2)9-13(25)19-17-23-21-15(27-17)7-5-6-8-16-22-24-18(28-16)20-14(26)10-12(3)4/h11-12,17,23H,5-10H2,1-4H3,(H,19,25)(H,20,24,26)
InChIKeyBRAIILOKAMMKDL-UHFFFAOYSA-N
MW426.61 g/mol
LogP3.33
Rot. Bonds11

About 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide

3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 139565230) has the molecular formula C18H30N6O2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID139565230
Molecular FormulaC18H30N6O2S2
Molecular Weight426.61 g/mol
Exact Mass426.19
IUPAC Name3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nnc(CCCCC2=NNC(NC(=O)CC(C)C)S2)s1
InChIInChI=1S/C18H30N6O2S2/c1-11(2)9-13(25)19-17-23-21-15(27-17)7-5-6-8-16-22-24-18(28-16)20-14(26)10-12(3)4/h11-12,17,23H,5-10H2,1-4H3,(H,19,25)(H,20,24,26)
InChIKeyBRAIILOKAMMKDL-UHFFFAOYSA-N
XLogP3.33
TPSA108.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide 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

3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 139491792
tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 142294972
[(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 118374351
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-[5-[2-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2039486
N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82176715
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyclohexylacetamide
CID 52896832
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 132962669
3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide
CID 74982484
2-formamido-N-methyl-N'-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanediamide
CID 139565342
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide (CID 139565230) is 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide is CC(C)CC(=O)Nc1nnc(CCCCC2=NNC(NC(=O)CC(C)C)S2)s1.
What is the InChIKey of 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is BRAIILOKAMMKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2S2/c1-11(2)9-13(25)19-17-23-21-15(27-17)7-5-6-8-16-22-24-18(28-16)20-14(26)10-12(3)4/h11-12,17,23H,5-10H2,1-4H3,(H,19,25)(H,20,24,26).
What are the key properties of 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide?
3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 426.61 g/mol, XLogP of 3.33, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 139565230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).