1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C16H27N5OS2 — CID 56742211

About 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 56742211) has the molecular formula C16H27N5OS2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 56742211
• Molecular Formula: C16H27N5OS2
• Molecular Weight: 369.56 g/mol
• Exact Mass: 369.17
• IUPAC Name: 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1nnc(SCC(=O)N2CCCN(C)C3(CCN(C)CC3)C2)s1
• InChI: InChI=1S/C16H27N5OS2/c1-13-17-18-15(24-13)23-11-14(22)21-8-4-7-20(3)16(12-21)5-9-19(2)10-6-16/h4-12H2,1-3H3
• InChIKey: PRZHFQAZXYBOIZ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 52.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.56
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 56742211) is 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CCCN(C)C3(CCN(C)CC3)C2)s1.

What is the InChIKey of 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

The InChIKey is PRZHFQAZXYBOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS2/c1-13-17-18-15(24-13)23-11-14(22)21-8-4-7-20(3)16(12-21)5-9-19(2)10-6-16/h4-12H2,1-3H3.

What are the key properties of 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 369.56 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 56742211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).