(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone

C25H36N4O5S2 — CID 155220820

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone
SMILESCC12CC3N(c4ccc(N5CCS(=O)(=O)CC5)cc4)CC(CC31C)N(C(=O)N1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C25H36N4O5S2/c1-24-16-22-25(24,2)15-21(29(18-24)23(30)27-9-13-36(33,34)14-10-27)17-28(22)20-5-3-19(4-6-20)26-7-11-35(31,32)12-8-26/h3-6,21-22H,7-18H2,1-2H3
InChIKeyONBNXPIMSBHOLT-UHFFFAOYSA-N
MW536.72 g/mol
LogP1.45
Rot. Bonds2

About (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone (PubChem CID 155220820) has the molecular formula C25H36N4O5S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone
PubChem CID155220820
Molecular FormulaC25H36N4O5S2
Molecular Weight536.72 g/mol
Exact Mass536.21
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone
SMILESCC12CC3N(c4ccc(N5CCS(=O)(=O)CC5)cc4)CC(CC31C)N(C(=O)N1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C25H36N4O5S2/c1-24-16-22-25(24,2)15-21(29(18-24)23(30)27-9-13-36(33,34)14-10-27)17-28(22)20-5-3-19(4-6-20)26-7-11-35(31,32)12-8-26/h3-6,21-22H,7-18H2,1-2H3
InChIKeyONBNXPIMSBHOLT-UHFFFAOYSA-N
XLogP1.45
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 51.45
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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Related Compounds

(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
(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220706
(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220791
4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 138543752
[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 148951973
(1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one
CID 138543797
2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 162699545
2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone
CID 146613430
4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 147274255
1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone
CID 166948996
4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
CID 153372262
carbon dioxide;4-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 160755106

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone (CID 155220820) is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone is CC12CC3N(c4ccc(N5CCS(=O)(=O)CC5)cc4)CC(CC31C)N(C(=O)N1CCS(=O)(=O)CC1)C2.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone?
The InChIKey is ONBNXPIMSBHOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5S2/c1-24-16-22-25(24,2)15-21(29(18-24)23(30)27-9-13-36(33,34)14-10-27)17-28(22)20-5-3-19(4-6-20)26-7-11-35(31,32)12-8-26/h3-6,21-22H,7-18H2,1-2H3.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone has a molecular weight of 536.72 g/mol, XLogP of 1.45, 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)-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,8-dimethyl-4,10-diazatricyclo[4.2.2.03,8]decan-10-yl]methanone is sourced from PubChem (CID 155220820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).