1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C20H25N3O2S — CID 134705728

IUPAC1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C20H25N3O2S/c1-15-19(26-14-21-15)7-8-20(24)22-9-10-23-17(11-22)12-25-13-18(23)16-5-3-2-4-6-16/h2-6,14,17-18H,7-13H2,1H3/t17-,18-/m1/s1
InChIKeyXBRSUGKOYYWSOZ-QZTJIDSGSA-N
MW371.51 g/mol
LogP2.67
Rot. Bonds4

About 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 134705728) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID134705728
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C20H25N3O2S/c1-15-19(26-14-21-15)7-8-20(24)22-9-10-23-17(11-22)12-25-13-18(23)16-5-3-2-4-6-16/h2-6,14,17-18H,7-13H2,1H3/t17-,18-/m1/s1
InChIKeyXBRSUGKOYYWSOZ-QZTJIDSGSA-N
XLogP2.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one with MolForge

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Related Compounds

1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 134700820
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methyl-3-pyridinyl)methanone
CID 134704949
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155495474
3-(4-methyl-1,3-thiazol-5-yl)-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 25382249
3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 70704854
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-cyclopent-3-en-1-ylmethanone
CID 155493269
3-(4-methyl-1,3-thiazol-5-yl)-1-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one
CID 70708808
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 155505364
1-[(2R)-2-(4-fluorophenyl)azetidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 96578697
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-phenoxypropan-1-one
CID 134702400
1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70786598
2-[2-[(3R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 97277457

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 134705728) is 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ncsc1CCC(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1.
What is the InChIKey of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is XBRSUGKOYYWSOZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15-19(26-14-21-15)7-8-20(24)22-9-10-23-17(11-22)12-25-13-18(23)16-5-3-2-4-6-16/h2-6,14,17-18H,7-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 371.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 134705728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).