(E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one

C30H48N6O3S — CID 175898027

IUPAC(E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCC(C)C[C@@H]1CN2C(=CN(C3CCN(C)CC3)C[C@@H]2CC(C)C)N(C(=O)/C=C/c2csc(N3CCOCC3)n2)O1
InChIInChI=1S/C30H48N6O3S/c1-22(2)16-26-18-34(25-8-10-32(5)11-9-25)20-28-35(26)19-27(17-23(3)4)39-36(28)29(37)7-6-24-21-40-30(31-24)33-12-14-38-15-13-33/h6-7,20-23,25-27H,8-19H2,1-5H3/b7-6+/t26-,27+/m0/s1
InChIKeyASCOLUZBIPCEHY-WGKNZERSSA-N
MW572.82 g/mol
LogP4.11
Rot. Bonds8

About (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one

(E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 175898027) has the molecular formula C30H48N6O3S and a molecular weight of 572.82 g/mol. Its IUPAC name is (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID175898027
Molecular FormulaC30H48N6O3S
Molecular Weight572.82 g/mol
Exact Mass572.35
IUPAC Name(E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCC(C)C[C@@H]1CN2C(=CN(C3CCN(C)CC3)C[C@@H]2CC(C)C)N(C(=O)/C=C/c2csc(N3CCOCC3)n2)O1
InChIInChI=1S/C30H48N6O3S/c1-22(2)16-26-18-34(25-8-10-32(5)11-9-25)20-28-35(26)19-27(17-23(3)4)39-36(28)29(37)7-6-24-21-40-30(31-24)33-12-14-38-15-13-33/h6-7,20-23,25-27H,8-19H2,1-5H3/b7-6+/t26-,27+/m0/s1
InChIKeyASCOLUZBIPCEHY-WGKNZERSSA-N
XLogP4.11
TPSA64.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.82
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 175898027) is (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one is CC(C)C[C@@H]1CN2C(=CN(C3CCN(C)CC3)C[C@@H]2CC(C)C)N(C(=O)/C=C/c2csc(N3CCOCC3)n2)O1.
What is the InChIKey of (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is ASCOLUZBIPCEHY-WGKNZERSSA-N. The full InChI is InChI=1S/C30H48N6O3S/c1-22(2)16-26-18-34(25-8-10-32(5)11-9-25)20-28-35(26)19-27(17-23(3)4)39-36(28)29(37)7-6-24-21-40-30(31-24)33-12-14-38-15-13-33/h6-7,20-23,25-27H,8-19H2,1-5H3/b7-6+/t26-,27+/m0/s1.
What are the key properties of (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 572.82 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 175898027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).