1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione

C21H19ClN4O3S — CID 178099066

IUPAC1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4C(=O)NSC45CCC5)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C21H19ClN4O3S/c22-18-15(3-1-4-16(18)25-12-9-17(27)23-19(25)28)13-5-7-14(8-6-13)26-20(29)24-30-21(26)10-2-11-21/h1,3-8H,2,9-12H2,(H,24,29)(H,23,27,28)
InChIKeyNWZLSIWYHPSFKN-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.51
Rot. Bonds3

About 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 178099066) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID178099066
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4C(=O)NSC45CCC5)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C21H19ClN4O3S/c22-18-15(3-1-4-16(18)25-12-9-17(27)23-19(25)28)13-5-7-14(8-6-13)26-20(29)24-30-21(26)10-2-11-21/h1,3-8H,2,9-12H2,(H,24,29)(H,23,27,28)
InChIKeyNWZLSIWYHPSFKN-UHFFFAOYSA-N
XLogP4.51
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione (CID 178099066) is 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cccc(-c3ccc(N4C(=O)NSC45CCC5)cc3)c2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is NWZLSIWYHPSFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c22-18-15(3-1-4-16(18)25-12-9-17(27)23-19(25)28)13-5-7-14(8-6-13)26-20(29)24-30-21(26)10-2-11-21/h1,3-8H,2,9-12H2,(H,24,29)(H,23,27,28).
What are the key properties of 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 442.93 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178099066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).