1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H27N5OS — CID 56707748

IUPAC1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCC3(CCNCC3)CC2)n[nH]1
InChIInChI=1S/C16H27N5OS/c1-2-13-18-15(20-19-13)23-12-14(22)21-10-3-4-16(7-11-21)5-8-17-9-6-16/h17H,2-12H2,1H3,(H,18,19,20)
InChIKeyCBFHEMGKEWDHQV-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.84
Rot. Bonds4

About 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 56707748) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID56707748
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCC3(CCNCC3)CC2)n[nH]1
InChIInChI=1S/C16H27N5OS/c1-2-13-18-15(20-19-13)23-12-14(22)21-10-3-4-16(7-11-21)5-8-17-9-6-16/h17H,2-12H2,1H3,(H,18,19,20)
InChIKeyCBFHEMGKEWDHQV-UHFFFAOYSA-N
XLogP1.84
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 56707748) is 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1nc(SCC(=O)N2CCCC3(CCNCC3)CC2)n[nH]1.
What is the InChIKey of 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is CBFHEMGKEWDHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-2-13-18-15(20-19-13)23-12-14(22)21-10-3-4-16(7-11-21)5-8-17-9-6-16/h17H,2-12H2,1H3,(H,18,19,20).
What are the key properties of 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 337.49 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazaspiro[5.6]dodecan-9-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 56707748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).