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

C16H16N4O3S — CID 42960204

IUPAC3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cccc(-c2nc(CN3C(=O)NC4(CCSC4)C3=O)no2)c1
InChIInChI=1S/C16H16N4O3S/c1-10-3-2-4-11(7-10)13-17-12(19-23-13)8-20-14(21)16(18-15(20)22)5-6-24-9-16/h2-4,7H,5-6,8-9H2,1H3,(H,18,22)
InChIKeyRTWBESYPEQLNOP-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.97
Rot. Bonds3

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

3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 42960204) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID42960204
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cccc(-c2nc(CN3C(=O)NC4(CCSC4)C3=O)no2)c1
InChIInChI=1S/C16H16N4O3S/c1-10-3-2-4-11(7-10)13-17-12(19-23-13)8-20-14(21)16(18-15(20)22)5-6-24-9-16/h2-4,7H,5-6,8-9H2,1H3,(H,18,22)
InChIKeyRTWBESYPEQLNOP-UHFFFAOYSA-N
XLogP1.97
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.97
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 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 42960204) is 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is Cc1cccc(-c2nc(CN3C(=O)NC4(CCSC4)C3=O)no2)c1.
What is the InChIKey of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is RTWBESYPEQLNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10-3-2-4-11(7-10)13-17-12(19-23-13)8-20-14(21)16(18-15(20)22)5-6-24-9-16/h2-4,7H,5-6,8-9H2,1H3,(H,18,22).
What are the key properties of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 344.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 42960204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).