(5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C13H18N4O3S — CID 36537561

IUPAC(5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)Cc1noc(CN2C(=O)N[C@]3(CCSC3)C2=O)n1
InChIInChI=1S/C13H18N4O3S/c1-8(2)5-9-14-10(20-16-9)6-17-11(18)13(15-12(17)19)3-4-21-7-13/h8H,3-7H2,1-2H3,(H,15,19)/t13-/m0/s1
InChIKeyQSWAMQFOBIABTL-ZDUSSCGKSA-N
MW310.38 g/mol
LogP1.20
Rot. Bonds4

About (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

(5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 36537561) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID36537561
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name(5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)Cc1noc(CN2C(=O)N[C@]3(CCSC3)C2=O)n1
InChIInChI=1S/C13H18N4O3S/c1-8(2)5-9-14-10(20-16-9)6-17-11(18)13(15-12(17)19)3-4-21-7-13/h8H,3-7H2,1-2H3,(H,15,19)/t13-/m0/s1
InChIKeyQSWAMQFOBIABTL-ZDUSSCGKSA-N
XLogP1.20
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 36537561) is (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is CC(C)Cc1noc(CN2C(=O)N[C@]3(CCSC3)C2=O)n1.
What is the InChIKey of (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is QSWAMQFOBIABTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8(2)5-9-14-10(20-16-9)6-17-11(18)13(15-12(17)19)3-4-21-7-13/h8H,3-7H2,1-2H3,(H,15,19)/t13-/m0/s1.
What are the key properties of (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
(5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 310.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 36537561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).