(9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C17H18N4O3S — CID 95122132

IUPAC(9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(C(=O)CCc3nc4ccccc4s3)C[C@H]12
InChIInChI=1S/C17H18N4O3S/c22-15(6-5-14-19-11-3-1-2-4-13(11)25-14)20-7-8-21-12(10-20)17(24)18-9-16(21)23/h1-4,12H,5-10H2,(H,18,24)/t12-/m1/s1
InChIKeyRLUVFTPJLLQYAW-GFCCVEGCSA-N
MW358.42 g/mol
LogP0.40
Rot. Bonds3

About (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95122132) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95122132
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name(9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(C(=O)CCc3nc4ccccc4s3)C[C@H]12
InChIInChI=1S/C17H18N4O3S/c22-15(6-5-14-19-11-3-1-2-4-13(11)25-14)20-7-8-21-12(10-20)17(24)18-9-16(21)23/h1-4,12H,5-10H2,(H,18,24)/t12-/m1/s1
InChIKeyRLUVFTPJLLQYAW-GFCCVEGCSA-N
XLogP0.40
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-phenylmorpholin-4-yl]propan-1-one
CID 35258822
(9aR)-2-[2-(2-chlorophenyl)acetyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 125176540
2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 162923972
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120744912

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 95122132) is (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1NCC(=O)N2CCN(C(=O)CCc3nc4ccccc4s3)C[C@H]12.
What is the InChIKey of (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is RLUVFTPJLLQYAW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-15(6-5-14-19-11-3-1-2-4-13(11)25-14)20-7-8-21-12(10-20)17(24)18-9-16(21)23/h1-4,12H,5-10H2,(H,18,24)/t12-/m1/s1.
What are the key properties of (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 358.42 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95122132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).