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

C17H30N4O2S — CID 133116101

IUPAC(4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCn1ccnc1CN1CCN(CC(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H30N4O2S/c1-4-6-19-7-5-18-17(19)11-21-9-8-20(10-14(2)3)15-12-24(22,23)13-16(15)21/h5,7,14-16H,4,6,8-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyRZSJHANPGDKHLK-JKSUJKDBSA-N
MW354.52 g/mol
LogP1.23
Rot. Bonds6

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

(4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133116101) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133116101
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name(4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCn1ccnc1CN1CCN(CC(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H30N4O2S/c1-4-6-19-7-5-18-17(19)11-21-9-8-20(10-14(2)3)15-12-24(22,23)13-16(15)21/h5,7,14-16H,4,6,8-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyRZSJHANPGDKHLK-JKSUJKDBSA-N
XLogP1.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)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-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 72838823
(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744050
(4aR,7aS)-1-(2-methoxyethyl)-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70737110
[(4aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164643308
(2R)-2-methyl-4-phenyl-1-[(1-propylimidazol-2-yl)methyl]piperazine
CID 124752379
3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine
CID 62957012
(2S)-1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-4-propylpiperazine
CID 100838868
2-methyl-3-(1-propylimidazol-2-yl)propanal
CID 64663884
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxyphenyl)methanone
CID 133116243
N,2,3-trimethyl-4-(1-propylimidazol-2-yl)butan-1-amine
CID 81016215
N,4-dimethyl-1-(1-propylimidazol-2-yl)pentan-2-amine
CID 79752057

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133116101) is (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCCn1ccnc1CN1CCN(CC(C)C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is RZSJHANPGDKHLK-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-4-6-19-7-5-18-17(19)11-21-9-8-20(10-14(2)3)15-12-24(22,23)13-16(15)21/h5,7,14-16H,4,6,8-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 354.52 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133116101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).