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

C16H26N4O4S — CID 133116192

IUPAC2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
SMILESCc1noc(C)c1CN1CCN(CC(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H26N4O4S/c1-11-13(12(2)24-17-11)7-19-5-6-20(8-16(21)18(3)4)15-10-25(22,23)9-14(15)19/h14-15H,5-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyHBPSIVSGLWVIQB-CABCVRRESA-N
MW370.48 g/mol
LogP-0.34
Rot. Bonds4

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

2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide (PubChem CID 133116192) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
PubChem CID133116192
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
SMILESCc1noc(C)c1CN1CCN(CC(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H26N4O4S/c1-11-13(12(2)24-17-11)7-19-5-6-20(8-16(21)18(3)4)15-10-25(22,23)9-14(15)19/h14-15H,5-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyHBPSIVSGLWVIQB-CABCVRRESA-N
XLogP-0.34
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(4aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70717470
(4aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706114
2-[(4aR,7aS)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 133109873
2-[(4aS,7aR)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70739043
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519639
2-[(4aS,7aR)-1-(5-fluoropentyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70730760
(4aS,7aR)-1-[2-(dimethylamino)-2-oxoethyl]-N,N-diethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 133135161
2-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70748544
2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide
CID 155979636
2-[(4aS,7aR)-6,6-dioxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70742347
2-[(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-N,N-dimethylacetamide
CID 97482371
2-[(4aS,7aR)-1-[2-(4-chloropyrazol-1-yl)ethyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70781834

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide (CID 133116192) is 2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide is Cc1noc(C)c1CN1CCN(CC(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
The InChIKey is HBPSIVSGLWVIQB-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-11-13(12(2)24-17-11)7-19-5-6-20(8-16(21)18(3)4)15-10-25(22,23)9-14(15)19/h14-15H,5-10H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide?
2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide has a molecular weight of 370.48 g/mol, XLogP of -0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 133116192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).