[(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

C21H30N4O4S — CID 148951973

IUPAC[(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
SMILESO=C(N1CCOCC1)N1C[C@@H]2CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H]2C1
InChIInChI=1S/C21H30N4O4S/c26-21(23-5-9-29-10-6-23)25-15-17-13-24(14-18(17)16-25)20-3-1-19(2-4-20)22-7-11-30(27,28)12-8-22/h1-4,17-18H,5-16H2/t17-,18+
InChIKeyPQCXAKQEIBAAJY-HDICACEKSA-N
MW434.56 g/mol
LogP0.74
Rot. Bonds2

About [(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

[(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 (PubChem CID 148951973) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID148951973
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name[(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
SMILESO=C(N1CCOCC1)N1C[C@@H]2CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H]2C1
InChIInChI=1S/C21H30N4O4S/c26-21(23-5-9-29-10-6-23)25-15-17-13-24(14-18(17)16-25)20-3-1-19(2-4-20)22-7-11-30(27,28)12-8-22/h1-4,17-18H,5-16H2/t17-,18+
InChIKeyPQCXAKQEIBAAJY-HDICACEKSA-N
XLogP0.74
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(1,1-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
[3-(4-chlorophenyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl]-morpholin-4-ylmethanone
CID 67001638
(3S,4S)-1-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103568
(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
(3aR,6aS)-N-(1,1-dioxothian-4-yl)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 153372297
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
morpholin-4-yl-(2-phenylmorpholin-4-yl)methanone
CID 110291317
[(3aR,6aS)-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-morpholin-4-ylmethanone
CID 143839269
morpholin-4-yl(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 115667104
1-(morpholine-4-carbonyl)azetidine-3-carboxamide
CID 158069927
4-morpholin-4-ylbenzenecarbothioic S-acid
CID 20689810

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(N1CCOCC1)N1C[C@@H]2CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is PQCXAKQEIBAAJY-HDICACEKSA-N. The full InChI is InChI=1S/C21H30N4O4S/c26-21(23-5-9-29-10-6-23)25-15-17-13-24(14-18(17)16-25)20-3-1-19(2-4-20)22-7-11-30(27,28)12-8-22/h1-4,17-18H,5-16H2/t17-,18+.
What are the key properties of [(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?
[(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 has a molecular weight of 434.56 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 148951973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).