(4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C17H26N2OS — CID 134711650

IUPAC(4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCc1ccc(CN2CCN3[C@@H](COC[C@@H]3C3CC3)C2)s1
InChIInChI=1S/C17H26N2OS/c1-2-15-5-6-16(21-15)10-18-7-8-19-14(9-18)11-20-12-17(19)13-3-4-13/h5-6,13-14,17H,2-4,7-12H2,1H3/t14-,17-/m1/s1
InChIKeyMDYAGFLCSKMWBH-RHSMWYFYSA-N
MW306.47 g/mol
LogP2.61
Rot. Bonds4

About (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 134711650) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID134711650
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name(4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCc1ccc(CN2CCN3[C@@H](COC[C@@H]3C3CC3)C2)s1
InChIInChI=1S/C17H26N2OS/c1-2-15-5-6-16(21-15)10-18-7-8-19-14(9-18)11-20-12-17(19)13-3-4-13/h5-6,13-14,17H,2-4,7-12H2,1H3/t14-,17-/m1/s1
InChIKeyMDYAGFLCSKMWBH-RHSMWYFYSA-N
XLogP2.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 134711650) is (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is CCc1ccc(CN2CCN3[C@@H](COC[C@@H]3C3CC3)C2)s1.
What is the InChIKey of (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is MDYAGFLCSKMWBH-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-2-15-5-6-16(21-15)10-18-7-8-19-14(9-18)11-20-12-17(19)13-3-4-13/h5-6,13-14,17H,2-4,7-12H2,1H3/t14-,17-/m1/s1.
What are the key properties of (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 306.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 134711650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).