5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C11H16IN5O2S2 — CID 66748224

IUPAC5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCS(=O)(=O)N1CCC(CNc2nn3c(I)cnc3s2)CC1
InChIInChI=1S/C11H16IN5O2S2/c1-21(18,19)16-4-2-8(3-5-16)6-13-10-15-17-9(12)7-14-11(17)20-10/h7-8H,2-6H2,1H3,(H,13,15)
InChIKeyQIMUFVQKGMDTPK-UHFFFAOYSA-N
MW441.32 g/mol
LogP1.48
Rot. Bonds4

About 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 66748224) has the molecular formula C11H16IN5O2S2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound Name5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID66748224
Molecular FormulaC11H16IN5O2S2
Molecular Weight441.32 g/mol
Exact Mass440.98
IUPAC Name5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCS(=O)(=O)N1CCC(CNc2nn3c(I)cnc3s2)CC1
InChIInChI=1S/C11H16IN5O2S2/c1-21(18,19)16-4-2-8(3-5-16)6-13-10-15-17-9(12)7-14-11(17)20-10/h7-8H,2-6H2,1H3,(H,13,15)
InChIKeyQIMUFVQKGMDTPK-UHFFFAOYSA-N
XLogP1.48
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine 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 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 66748224) is 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is CS(=O)(=O)N1CCC(CNc2nn3c(I)cnc3s2)CC1.
What is the InChIKey of 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is QIMUFVQKGMDTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN5O2S2/c1-21(18,19)16-4-2-8(3-5-16)6-13-10-15-17-9(12)7-14-11(17)20-10/h7-8H,2-6H2,1H3,(H,13,15).
What are the key properties of 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 441.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 66748224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).