(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

C16H21N5O3S — CID 70706114

IUPAC(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
SMILESCc1noc(C)c1CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H21N5O3S/c1-11-13(12(2)24-19-11)8-20-6-7-21(16-17-4-3-5-18-16)15-10-25(22,23)9-14(15)20/h3-5,14-15H,6-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyKSVRDGZZIWSGEH-LSDHHAIUSA-N
MW363.44 g/mol
LogP0.57
Rot. Bonds3

About (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

(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 (PubChem CID 70706114) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70706114
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name(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
SMILESCc1noc(C)c1CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H21N5O3S/c1-11-13(12(2)24-19-11)8-20-6-7-21(16-17-4-3-5-18-16)15-10-25(22,23)9-14(15)20/h3-5,14-15H,6-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyKSVRDGZZIWSGEH-LSDHHAIUSA-N
XLogP0.57
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133135375
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519639
(4aS,7aR)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 164642087
(4aR,7S,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124809258
[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-morpholin-4-ylmethanone
CID 70742817
1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone
CID 70761260
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79544103
3,5-dimethyl-4-[(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)methyl]-1,2-oxazole
CID 97468882
1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 72927924
3,5-dimethyl-4-[[(8S)-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole
CID 97392186
[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 99959880

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C)c1CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is KSVRDGZZIWSGEH-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-11-13(12(2)24-19-11)8-20-6-7-21(16-17-4-3-5-18-16)15-10-25(22,23)9-14(15)20/h3-5,14-15H,6-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.44 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70706114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).