(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine

C11H16IN5O2S2 — CID 66748223

IUPAC(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine
SMILESCS(=O)(=O)N1CCC(C(N)c2nn3c(I)cnc3s2)CC1
InChIInChI=1S/C11H16IN5O2S2/c1-21(18,19)16-4-2-7(3-5-16)9(13)10-15-17-8(12)6-14-11(17)20-10/h6-7,9H,2-5,13H2,1H3
InChIKeyZFCRTGGCZUYXLL-UHFFFAOYSA-N
MW441.32 g/mol
LogP1.07
Rot. Bonds3

About (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine

(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine (PubChem CID 66748223) has the molecular formula C11H16IN5O2S2 and a molecular weight of 441.32 g/mol. Its IUPAC name is (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine.

Molecular Properties

Compound Name(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine
PubChem CID66748223
Molecular FormulaC11H16IN5O2S2
Molecular Weight441.32 g/mol
Exact Mass440.98
IUPAC Name(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine
SMILESCS(=O)(=O)N1CCC(C(N)c2nn3c(I)cnc3s2)CC1
InChIInChI=1S/C11H16IN5O2S2/c1-21(18,19)16-4-2-7(3-5-16)9(13)10-15-17-8(12)6-14-11(17)20-10/h6-7,9H,2-5,13H2,1H3
InChIKeyZFCRTGGCZUYXLL-UHFFFAOYSA-N
XLogP1.07
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine?
The IUPAC name of (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine (CID 66748223) is (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine.
What is the SMILES notation for (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine?
The canonical SMILES for (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine is CS(=O)(=O)N1CCC(C(N)c2nn3c(I)cnc3s2)CC1.
What is the InChIKey of (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine?
The InChIKey is ZFCRTGGCZUYXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN5O2S2/c1-21(18,19)16-4-2-7(3-5-16)9(13)10-15-17-8(12)6-14-11(17)20-10/h6-7,9H,2-5,13H2,1H3.
What are the key properties of (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine?
(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine has a molecular weight of 441.32 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanamine is sourced from PubChem (CID 66748223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).