(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C20H28N4O2S — CID 133116367

IUPAC(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1[nH]cnc1CN1CCN(CCCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H28N4O2S/c1-16-18(22-15-21-16)12-24-11-10-23(19-13-27(25,26)14-20(19)24)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,15,19-20H,5,8-14H2,1H3,(H,21,22)/t19-,20+/m1/s1
InChIKeyXTJUIZWLVLHMNU-UXHICEINSA-N
MW388.54 g/mol
LogP1.63
Rot. Bonds6

About (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133116367) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133116367
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1[nH]cnc1CN1CCN(CCCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H28N4O2S/c1-16-18(22-15-21-16)12-24-11-10-23(19-13-27(25,26)14-20(19)24)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,15,19-20H,5,8-14H2,1H3,(H,21,22)/t19-,20+/m1/s1
InChIKeyXTJUIZWLVLHMNU-UXHICEINSA-N
XLogP1.63
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-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-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133133343
(4aR,7aS)-1-ethyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133130329
3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
CID 78081738
1-[(4aR,7aS)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 70718363
[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone
CID 133113246
[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxyphenyl)methanone
CID 133125994
5-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(2-phenylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56709985
1-[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one
CID 133128074
(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70713930
1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133114927
(4aR,7aR)-6,6-dioxo-4-phenyl-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332847
(1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 78082416

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133116367) is (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1[nH]cnc1CN1CCN(CCCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is XTJUIZWLVLHMNU-UXHICEINSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-16-18(22-15-21-16)12-24-11-10-23(19-13-27(25,26)14-20(19)24)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,15,19-20H,5,8-14H2,1H3,(H,21,22)/t19-,20+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 388.54 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133116367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).