(4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C18H24N4O3S — CID 133128684

IUPAC(4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOc1ccc(-n2cccn2)c(CN2CCN(C)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C18H24N4O3S/c1-20-8-9-21(18-13-26(23,24)12-17(18)20)11-14-10-15(25-2)4-5-16(14)22-7-3-6-19-22/h3-7,10,17-18H,8-9,11-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyJMYREHCHSFZZDY-ZWKOTPCHSA-N
MW376.48 g/mol
LogP0.79
Rot. Bonds4

About (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133128684) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133128684
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOc1ccc(-n2cccn2)c(CN2CCN(C)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C18H24N4O3S/c1-20-8-9-21(18-13-26(23,24)12-17(18)20)11-14-10-15(25-2)4-5-16(14)22-7-3-6-19-22/h3-7,10,17-18H,8-9,11-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyJMYREHCHSFZZDY-ZWKOTPCHSA-N
XLogP0.79
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706171
(4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70711665
2-[1-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperidin-2-yl]pyridine
CID 56914339
2-[(4aR,7aS)-4-[(2-fluoro-4-methoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol
CID 72904864
2-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]morpholin-3-yl]acetic acid
CID 56912179
1-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-(oxan-4-yl)piperazine
CID 74246666
(4aR,7aS)-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70788059
ethyl 4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 91767325
3-[(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72918336
1-(furan-2-ylmethyl)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine
CID 135096544
3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
CID 56709076
methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 70706680

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133128684) is (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is COc1ccc(-n2cccn2)c(CN2CCN(C)[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is JMYREHCHSFZZDY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-20-8-9-21(18-13-26(23,24)12-17(18)20)11-14-10-15(25-2)4-5-16(14)22-7-3-6-19-22/h3-7,10,17-18H,8-9,11-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 376.48 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133128684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).