[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone

C22H26N2O3S — CID 134698795

IUPAC[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ccccc2)o1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C22H26N2O3S/c25-22(21-9-8-18(27-21)15-28-19-4-2-1-3-5-19)23-10-11-24-17(12-23)13-26-14-20(24)16-6-7-16/h1-5,8-9,16-17,20H,6-7,10-15H2/t17-,20-/m1/s1
InChIKeyQYCVRQCVDIUOJX-YLJYHZDGSA-N
MW398.53 g/mol
LogP3.51
Rot. Bonds5

About [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone

[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 134698795) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone
PubChem CID134698795
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ccccc2)o1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C22H26N2O3S/c25-22(21-9-8-18(27-21)15-28-19-4-2-1-3-5-19)23-10-11-24-17(12-23)13-26-14-20(24)16-6-7-16/h1-5,8-9,16-17,20H,6-7,10-15H2/t17-,20-/m1/s1
InChIKeyQYCVRQCVDIUOJX-YLJYHZDGSA-N
XLogP3.51
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone
CID 96579016
1-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-naphthalen-1-ylethanone
CID 134711292
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 155919413
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone
CID 134701449
2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one
CID 134699805
(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
CID 156607713
5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 82041274
(3-piperidin-1-ylazetidin-1-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
CID 135117245
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
CID 95590181
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 43355781
(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918414

Frequently Asked Questions

What is the IUPAC name of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone?
The IUPAC name of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone (CID 134698795) is [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone is O=C(c1ccc(CSc2ccccc2)o1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1.
What is the InChIKey of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone?
The InChIKey is QYCVRQCVDIUOJX-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-22(21-9-8-18(27-21)15-28-19-4-2-1-3-5-19)23-10-11-24-17(12-23)13-26-14-20(24)16-6-7-16/h1-5,8-9,16-17,20H,6-7,10-15H2/t17-,20-/m1/s1.
What are the key properties of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone?
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 398.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 134698795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).