5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole

C12H16IN5O2S2 — CID 66749824

IUPAC5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCS(=O)(=O)N1CC2(CCCN(c3nn4c(I)cnc4s3)C2)C1
InChIInChI=1S/C12H16IN5O2S2/c1-22(19,20)17-7-12(8-17)3-2-4-16(6-12)11-15-18-9(13)5-14-10(18)21-11/h5H,2-4,6-8H2,1H3
InChIKeyAVHNWRGPNUSMHX-UHFFFAOYSA-N
MW453.33 g/mol
LogP1.26
Rot. Bonds2

About 5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole

5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 66749824) has the molecular formula C12H16IN5O2S2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID66749824
Molecular FormulaC12H16IN5O2S2
Molecular Weight453.33 g/mol
Exact Mass452.98
IUPAC Name5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCS(=O)(=O)N1CC2(CCCN(c3nn4c(I)cnc4s3)C2)C1
InChIInChI=1S/C12H16IN5O2S2/c1-22(19,20)17-7-12(8-17)3-2-4-16(6-12)11-15-18-9(13)5-14-10(18)21-11/h5H,2-4,6-8H2,1H3
InChIKeyAVHNWRGPNUSMHX-UHFFFAOYSA-N
XLogP1.26
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
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-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole (CID 66749824) is 5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole is CS(=O)(=O)N1CC2(CCCN(c3nn4c(I)cnc4s3)C2)C1.
What is the InChIKey of 5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is AVHNWRGPNUSMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN5O2S2/c1-22(19,20)17-7-12(8-17)3-2-4-16(6-12)11-15-18-9(13)5-14-10(18)21-11/h5H,2-4,6-8H2,1H3.
What are the key properties of 5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole?
5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 453.33 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 66749824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).