(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C24H36N4O5S2 — CID 138551718

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCC1(C)CC2CN(C(=O)N3CCS(=O)(=O)CC3)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C24H36N4O5S2/c1-24(2)15-19-16-27(23(29)26-9-13-35(32,33)14-10-26)18-22(24)28(17-19)21-5-3-20(4-6-21)25-7-11-34(30,31)12-8-25/h3-6,19,22H,7-18H2,1-2H3
InChIKeyQFDBGKXWVPDRBB-UHFFFAOYSA-N
MW524.71 g/mol
LogP1.31
Rot. Bonds2

About (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 138551718) has the molecular formula C24H36N4O5S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID138551718
Molecular FormulaC24H36N4O5S2
Molecular Weight524.71 g/mol
Exact Mass524.21
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCC1(C)CC2CN(C(=O)N3CCS(=O)(=O)CC3)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C24H36N4O5S2/c1-24(2)15-19-16-27(23(29)26-9-13-35(32,33)14-10-26)18-22(24)28(17-19)21-5-3-20(4-6-21)25-7-11-34(30,31)12-8-25/h3-6,19,22H,7-18H2,1-2H3
InChIKeyQFDBGKXWVPDRBB-UHFFFAOYSA-N
XLogP1.31
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 138551718) is (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is CC1(C)CC2CN(C(=O)N3CCS(=O)(=O)CC3)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is QFDBGKXWVPDRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5S2/c1-24(2)15-19-16-27(23(29)26-9-13-35(32,33)14-10-26)18-22(24)28(17-19)21-5-3-20(4-6-21)25-7-11-34(30,31)12-8-25/h3-6,19,22H,7-18H2,1-2H3.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 524.71 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 138551718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).