(7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone

C12H17N3O3S2 — CID 97392729

IUPAC(7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC2(CN(C(=O)c3cscn3)C2)C1
InChIInChI=1S/C12H17N3O3S2/c1-2-20(17,18)15-4-3-12(8-15)6-14(7-12)11(16)10-5-19-9-13-10/h5,9H,2-4,6-8H2,1H3
InChIKeyXANKBOQBMWTGIH-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.64
Rot. Bonds3

About (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone

(7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone (PubChem CID 97392729) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone
PubChem CID97392729
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name(7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC2(CN(C(=O)c3cscn3)C2)C1
InChIInChI=1S/C12H17N3O3S2/c1-2-20(17,18)15-4-3-12(8-15)6-14(7-12)11(16)10-5-19-9-13-10/h5,9H,2-4,6-8H2,1H3
InChIKeyXANKBOQBMWTGIH-UHFFFAOYSA-N
XLogP0.64
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone?
The IUPAC name of (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone (CID 97392729) is (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone is CCS(=O)(=O)N1CCC2(CN(C(=O)c3cscn3)C2)C1.
What is the InChIKey of (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone?
The InChIKey is XANKBOQBMWTGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-2-20(17,18)15-4-3-12(8-15)6-14(7-12)11(16)10-5-19-9-13-10/h5,9H,2-4,6-8H2,1H3.
What are the key properties of (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone?
(7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone has a molecular weight of 315.42 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97392729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).