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

C13H22N4O2S — CID 70786079

IUPAC(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2cnc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N4O2S/c1-2-3-16-4-5-17(7-11-6-14-10-15-11)13-9-20(18,19)8-12(13)16/h6,10,12-13H,2-5,7-9H2,1H3,(H,14,15)/t12-,13+/m1/s1
InChIKeyKIPTYEXEGCCKEK-OLZOCXBDSA-N
MW298.41 g/mol
LogP0.10
Rot. Bonds4

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

(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70786079) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70786079
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2cnc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N4O2S/c1-2-3-16-4-5-17(7-11-6-14-10-15-11)13-9-20(18,19)8-12(13)16/h6,10,12-13H,2-5,7-9H2,1H3,(H,14,15)/t12-,13+/m1/s1
InChIKeyKIPTYEXEGCCKEK-OLZOCXBDSA-N
XLogP0.10
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70786079) is (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCCN1CCN(Cc2cnc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is KIPTYEXEGCCKEK-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-2-3-16-4-5-17(7-11-6-14-10-15-11)13-9-20(18,19)8-12(13)16/h6,10,12-13H,2-5,7-9H2,1H3,(H,14,15)/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 298.41 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70786079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).