(8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C16H21N3O3S — CID 133138341

IUPAC(8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@H]2C[C@@H](O)CCN2C(=O)CN1Cc1nc2c(s1)CCCC2
InChIInChI=1S/C16H21N3O3S/c20-10-5-6-19-12(7-10)16(22)18(9-15(19)21)8-14-17-11-3-1-2-4-13(11)23-14/h10,12,20H,1-9H2/t10-,12+/m0/s1
InChIKeyPFIZATREALLVLG-CMPLNLGQSA-N
MW335.43 g/mol
LogP0.72
Rot. Bonds2

About (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

(8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 133138341) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID133138341
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@H]2C[C@@H](O)CCN2C(=O)CN1Cc1nc2c(s1)CCCC2
InChIInChI=1S/C16H21N3O3S/c20-10-5-6-19-12(7-10)16(22)18(9-15(19)21)8-14-17-11-3-1-2-4-13(11)23-14/h10,12,20H,1-9H2/t10-,12+/m0/s1
InChIKeyPFIZATREALLVLG-CMPLNLGQSA-N
XLogP0.72
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 50982758
4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
CID 168663252
1-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
CID 126899420
(8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 50952228
1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70718609
(6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 155910366
(8R,9aS)-8-hydroxy-2-[3-(2-methoxyphenyl)propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 50982668
2-[(4-cyclopropylidenepiperidin-1-yl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 121184287
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
CID 83390528
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
CID 25298539
5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid
CID 79940719
(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 56706732

Frequently Asked Questions

What is the IUPAC name of (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 133138341) is (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is O=C1[C@H]2C[C@@H](O)CCN2C(=O)CN1Cc1nc2c(s1)CCCC2.
What is the InChIKey of (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is PFIZATREALLVLG-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-10-5-6-19-12(7-10)16(22)18(9-15(19)21)8-14-17-11-3-1-2-4-13(11)23-14/h10,12,20H,1-9H2/t10-,12+/m0/s1.
What are the key properties of (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
(8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 335.43 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 133138341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).