8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane

C16H29N5O2S — CID 146069080

IUPAC8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(C(C)C)CC2c1nncn1C
InChIInChI=1S/C16H29N5O2S/c1-5-24(22,23)21-8-6-16(7-9-21)11-20(13(2)3)10-14(16)15-18-17-12-19(15)4/h12-14H,5-11H2,1-4H3
InChIKeyXRHCQDRTYLKEPM-UHFFFAOYSA-N
MW355.51 g/mol
LogP1.05
Rot. Bonds4

About 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane

8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane (PubChem CID 146069080) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
PubChem CID146069080
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(C(C)C)CC2c1nncn1C
InChIInChI=1S/C16H29N5O2S/c1-5-24(22,23)21-8-6-16(7-9-21)11-20(13(2)3)10-14(16)15-18-17-12-19(15)4/h12-14H,5-11H2,1-4H3
InChIKeyXRHCQDRTYLKEPM-UHFFFAOYSA-N
XLogP1.05
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane (CID 146069080) is 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane is CCS(=O)(=O)N1CCC2(CC1)CN(C(C)C)CC2c1nncn1C.
What is the InChIKey of 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
The InChIKey is XRHCQDRTYLKEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-5-24(22,23)21-8-6-16(7-9-21)11-20(13(2)3)10-14(16)15-18-17-12-19(15)4/h12-14H,5-11H2,1-4H3.
What are the key properties of 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane has a molecular weight of 355.51 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 146069080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).