7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane

C13H16N4O3S2 — CID 131659830

IUPAC7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
SMILESO=S(=O)(c1cccs1)N1CCC2(CC(n3cnnc3)CO2)C1
InChIInChI=1S/C13H16N4O3S2/c18-22(19,12-2-1-5-21-12)17-4-3-13(8-17)6-11(7-20-13)16-9-14-15-10-16/h1-2,5,9-11H,3-4,6-8H2
InChIKeyDCWDLRTYIXXEGX-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.13
Rot. Bonds3

About 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane

7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 131659830) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID131659830
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
SMILESO=S(=O)(c1cccs1)N1CCC2(CC(n3cnnc3)CO2)C1
InChIInChI=1S/C13H16N4O3S2/c18-22(19,12-2-1-5-21-12)17-4-3-13(8-17)6-11(7-20-13)16-9-14-15-10-16/h1-2,5,9-11H,3-4,6-8H2
InChIKeyDCWDLRTYIXXEGX-UHFFFAOYSA-N
XLogP1.13
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane with MolForge

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Related Compounds

(3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 124520737
(3S)-N-pyridin-2-yl-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488060
7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 134078908
8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 67394620
(5R)-N-methyl-N-propan-2-yl-7-thiophen-2-ylsulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491293
[4-(dimethylamino)piperidin-1-yl]-[(5R)-7-thiophen-2-ylsulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]methanone
CID 97491439
2-thiophen-2-ylsulfonyl-2,7-diazaspiro[4.4]nonane
CID 82038199
1-cyclopropyl-4-thiophen-2-ylsulfonylpiperazine
CID 47454442
2,6-dimethyl-4-thiophen-2-ylsulfonylmorpholine
CID 2942574
1-thiophen-2-ylsulfonylpiperidine
CID 765823
(5S)-2-methyl-10-thiophen-2-ylsulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97471956
(3S)-3-(morpholin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol
CID 124992631

Frequently Asked Questions

What is the IUPAC name of 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane (CID 131659830) is 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane is O=S(=O)(c1cccs1)N1CCC2(CC(n3cnnc3)CO2)C1.
What is the InChIKey of 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is DCWDLRTYIXXEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c18-22(19,12-2-1-5-21-12)17-4-3-13(8-17)6-11(7-20-13)16-9-14-15-10-16/h1-2,5,9-11H,3-4,6-8H2.
What are the key properties of 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 340.43 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 131659830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).