[(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

C16H25N5O3S — CID 164642594

IUPAC[(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESCc1nc(CN2CCN(C(=O)C3CCC3)[C@H]3CS(=O)(=O)C[C@H]32)n(C)n1
InChIInChI=1S/C16H25N5O3S/c1-11-17-15(19(2)18-11)8-20-6-7-21(16(22)12-4-3-5-12)14-10-25(23,24)9-13(14)20/h12-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyZYLQUPDXMUQKCY-KGLIPLIRSA-N
MW367.48 g/mol
LogP-0.27
Rot. Bonds3

About [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

[(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (PubChem CID 164642594) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
PubChem CID164642594
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC Name[(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESCc1nc(CN2CCN(C(=O)C3CCC3)[C@H]3CS(=O)(=O)C[C@H]32)n(C)n1
InChIInChI=1S/C16H25N5O3S/c1-11-17-15(19(2)18-11)8-20-6-7-21(16(22)12-4-3-5-12)14-10-25(23,24)9-13(14)20/h12-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyZYLQUPDXMUQKCY-KGLIPLIRSA-N
XLogP-0.27
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The IUPAC name of [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (CID 164642594) is [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is Cc1nc(CN2CCN(C(=O)C3CCC3)[C@H]3CS(=O)(=O)C[C@H]32)n(C)n1.
What is the InChIKey of [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The InChIKey is ZYLQUPDXMUQKCY-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-11-17-15(19(2)18-11)8-20-6-7-21(16(22)12-4-3-5-12)14-10-25(23,24)9-13(14)20/h12-14H,3-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
[(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone has a molecular weight of 367.48 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is sourced from PubChem (CID 164642594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).