N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide

C21H32N4O3S — CID 19241899

IUPACN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
SMILESCCC(CC)c1nnc(NC(=O)CCCN2C(=O)C3CCC(C)(C2=O)C3(C)C)s1
InChIInChI=1S/C21H32N4O3S/c1-6-13(7-2)16-23-24-19(29-16)22-15(26)9-8-12-25-17(27)14-10-11-21(5,18(25)28)20(14,3)4/h13-14H,6-12H2,1-5H3,(H,22,24,26)
InChIKeyDBFHIUUJCLSBBY-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.97
Rot. Bonds8

About N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide

N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (PubChem CID 19241899) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.

Molecular Properties

Compound NameN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
PubChem CID19241899
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC NameN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
SMILESCCC(CC)c1nnc(NC(=O)CCCN2C(=O)C3CCC(C)(C2=O)C3(C)C)s1
InChIInChI=1S/C21H32N4O3S/c1-6-13(7-2)16-23-24-19(29-16)22-15(26)9-8-12-25-17(27)14-10-11-21(5,18(25)28)20(14,3)4/h13-14H,6-12H2,1-5H3,(H,22,24,26)
InChIKeyDBFHIUUJCLSBBY-UHFFFAOYSA-N
XLogP3.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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

Frequently Asked Questions

What is the IUPAC name of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The IUPAC name of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (CID 19241899) is N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.
What is the SMILES notation for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The canonical SMILES for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is CCC(CC)c1nnc(NC(=O)CCCN2C(=O)C3CCC(C)(C2=O)C3(C)C)s1.
What is the InChIKey of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The InChIKey is DBFHIUUJCLSBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-6-13(7-2)16-23-24-19(29-16)22-15(26)9-8-12-25-17(27)14-10-11-21(5,18(25)28)20(14,3)4/h13-14H,6-12H2,1-5H3,(H,22,24,26).
What are the key properties of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide has a molecular weight of 420.58 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is sourced from PubChem (CID 19241899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).