N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide

C25H30N4O3S — CID 44560644

IUPACN-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide
SMILESO=C1OC(c2ccccc2)(c2ccccc2)C2CN(C(=S)NCCN3CCOCC3)CCN12
InChIInChI=1S/C25H30N4O3S/c30-24-29-14-13-28(23(33)26-11-12-27-15-17-31-18-16-27)19-22(29)25(32-24,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22H,11-19H2,(H,26,33)
InChIKeyKODDLXMYIYSRPG-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.27
Rot. Bonds5

About N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide

N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide (PubChem CID 44560644) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide
PubChem CID44560644
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide
SMILESO=C1OC(c2ccccc2)(c2ccccc2)C2CN(C(=S)NCCN3CCOCC3)CCN12
InChIInChI=1S/C25H30N4O3S/c30-24-29-14-13-28(23(33)26-11-12-27-15-17-31-18-16-27)19-22(29)25(32-24,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22H,11-19H2,(H,26,33)
InChIKeyKODDLXMYIYSRPG-UHFFFAOYSA-N
XLogP2.27
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide (CID 44560644) is N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide is O=C1OC(c2ccccc2)(c2ccccc2)C2CN(C(=S)NCCN3CCOCC3)CCN12.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide?
The InChIKey is KODDLXMYIYSRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c30-24-29-14-13-28(23(33)26-11-12-27-15-17-31-18-16-27)19-22(29)25(32-24,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22H,11-19H2,(H,26,33).
What are the key properties of N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide?
N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide has a molecular weight of 466.61 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbothioamide is sourced from PubChem (CID 44560644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).