7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C12H16ClN5O2S — CID 71928212

IUPAC7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(Cc3nnsc3Cl)C2)C1=O
InChIInChI=1S/C12H16ClN5O2S/c1-7(2)18-10(19)12(14-11(18)20)3-4-17(6-12)5-8-9(13)21-16-15-8/h7H,3-6H2,1-2H3,(H,14,20)
InChIKeyNENMVRVETXNWIM-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.10
Rot. Bonds3

About 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 71928212) has the molecular formula C12H16ClN5O2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID71928212
Molecular FormulaC12H16ClN5O2S
Molecular Weight329.81 g/mol
Exact Mass329.07
IUPAC Name7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(Cc3nnsc3Cl)C2)C1=O
InChIInChI=1S/C12H16ClN5O2S/c1-7(2)18-10(19)12(14-11(18)20)3-4-17(6-12)5-8-9(13)21-16-15-8/h7H,3-6H2,1-2H3,(H,14,20)
InChIKeyNENMVRVETXNWIM-UHFFFAOYSA-N
XLogP1.10
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.10
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 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 71928212) is 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CC(C)N1C(=O)NC2(CCN(Cc3nnsc3Cl)C2)C1=O.
What is the InChIKey of 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is NENMVRVETXNWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2S/c1-7(2)18-10(19)12(14-11(18)20)3-4-17(6-12)5-8-9(13)21-16-15-8/h7H,3-6H2,1-2H3,(H,14,20).
What are the key properties of 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 329.81 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chlorothiadiazol-4-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 71928212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).