(3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

C31H43N5O5S — CID 170123593

IUPAC(3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCC(=O)N1CCC(N2C[C@@H]3N(C(=O)CCc4nc5ccccc5s4)O[C@H](CC(C)C)C(=O)N3[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C31H43N5O5S/c1-19(2)16-24-30(39)34(22-12-14-33(15-13-22)21(5)37)18-28-35(24)31(40)25(17-20(3)4)41-36(28)29(38)11-10-27-32-23-8-6-7-9-26(23)42-27/h6-9,19-20,22,24-25,28H,10-18H2,1-5H3/t24-,25+,28-/m0/s1
InChIKeyWDKWQKKVWXBQRU-OARDWFSCSA-N
MW597.78 g/mol
LogP3.84
Rot. Bonds8

About (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

(3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170123593) has the molecular formula C31H43N5O5S and a molecular weight of 597.78 g/mol. Its IUPAC name is (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.

Molecular Properties

Compound Name(3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170123593
Molecular FormulaC31H43N5O5S
Molecular Weight597.78 g/mol
Exact Mass597.30
IUPAC Name(3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCC(=O)N1CCC(N2C[C@@H]3N(C(=O)CCc4nc5ccccc5s4)O[C@H](CC(C)C)C(=O)N3[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C31H43N5O5S/c1-19(2)16-24-30(39)34(22-12-14-33(15-13-22)21(5)37)18-28-35(24)31(40)25(17-20(3)4)41-36(28)29(38)11-10-27-32-23-8-6-7-9-26(23)42-27/h6-9,19-20,22,24-25,28H,10-18H2,1-5H3/t24-,25+,28-/m0/s1
InChIKeyWDKWQKKVWXBQRU-OARDWFSCSA-N
XLogP3.84
TPSA103.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.78
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170355884
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
3-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17495119
[2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate
CID 168994648
3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42564843

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The IUPAC name of (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170123593) is (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.
What is the SMILES notation for (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The canonical SMILES for (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CC(=O)N1CCC(N2C[C@@H]3N(C(=O)CCc4nc5ccccc5s4)O[C@H](CC(C)C)C(=O)N3[C@@H](CC(C)C)C2=O)CC1.
What is the InChIKey of (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is WDKWQKKVWXBQRU-OARDWFSCSA-N. The full InChI is InChI=1S/C31H43N5O5S/c1-19(2)16-24-30(39)34(22-12-14-33(15-13-22)21(5)37)18-28-35(24)31(40)25(17-20(3)4)41-36(28)29(38)11-10-27-32-23-8-6-7-9-26(23)42-27/h6-9,19-20,22,24-25,28H,10-18H2,1-5H3/t24-,25+,28-/m0/s1.
What are the key properties of (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
(3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 597.78 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aS)-8-(1-acetylpiperidin-4-yl)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 170123593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).