(9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C13H19N5O2S2 — CID 95142678

IUPAC(9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCc1nnc(SCCC(=O)N2CCN3CCNC(=O)[C@@H]3C2)s1
InChIInChI=1S/C13H19N5O2S2/c1-9-15-16-13(22-9)21-7-2-11(19)18-6-5-17-4-3-14-12(20)10(17)8-18/h10H,2-8H2,1H3,(H,14,20)/t10-/m0/s1
InChIKeyPCYXPGQPSRRMSY-JTQLQIEISA-N
MW341.46 g/mol
LogP-0.03
Rot. Bonds4

About (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

(9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 95142678) has the molecular formula C13H19N5O2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID95142678
Molecular FormulaC13H19N5O2S2
Molecular Weight341.46 g/mol
Exact Mass341.10
IUPAC Name(9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCc1nnc(SCCC(=O)N2CCN3CCNC(=O)[C@@H]3C2)s1
InChIInChI=1S/C13H19N5O2S2/c1-9-15-16-13(22-9)21-7-2-11(19)18-6-5-17-4-3-14-12(20)10(17)8-18/h10H,2-8H2,1H3,(H,14,20)/t10-/m0/s1
InChIKeyPCYXPGQPSRRMSY-JTQLQIEISA-N
XLogP-0.03
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 95142678) is (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is Cc1nnc(SCCC(=O)N2CCN3CCNC(=O)[C@@H]3C2)s1.
What is the InChIKey of (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is PCYXPGQPSRRMSY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N5O2S2/c1-9-15-16-13(22-9)21-7-2-11(19)18-6-5-17-4-3-14-12(20)10(17)8-18/h10H,2-8H2,1H3,(H,14,20)/t10-/m0/s1.
What are the key properties of (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 341.46 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95142678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).