(5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

C14H23N3O3S2 — CID 97472250

IUPAC(5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCCS(=O)(=O)N1CCOC[C@]2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C14H23N3O3S2/c1-2-22(18,19)17-6-7-20-12-14(11-17)3-5-16(10-14)9-13-15-4-8-21-13/h4,8H,2-3,5-7,9-12H2,1H3/t14-/m0/s1
InChIKeyIWZQJXMHCFCDOB-AWEZNQCLSA-N
MW345.49 g/mol
LogP1.02
Rot. Bonds4

About (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

(5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97472250) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97472250
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name(5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCCS(=O)(=O)N1CCOC[C@]2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C14H23N3O3S2/c1-2-22(18,19)17-6-7-20-12-14(11-17)3-5-16(10-14)9-13-15-4-8-21-13/h4,8H,2-3,5-7,9-12H2,1H3/t14-/m0/s1
InChIKeyIWZQJXMHCFCDOB-AWEZNQCLSA-N
XLogP1.02
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97472250) is (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is CCS(=O)(=O)N1CCOC[C@]2(CCN(Cc3nccs3)C2)C1.
What is the InChIKey of (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is IWZQJXMHCFCDOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-2-22(18,19)17-6-7-20-12-14(11-17)3-5-16(10-14)9-13-15-4-8-21-13/h4,8H,2-3,5-7,9-12H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 345.49 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97472250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).