(4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

C15H24N6O2S — CID 70705703

IUPAC(4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2NCCN(c3ccnc(N4CCCNCC4)n3)[C@@H]2C1
InChIInChI=1S/C15H24N6O2S/c22-24(23)10-12-13(11-24)21(9-6-17-12)14-2-4-18-15(19-14)20-7-1-3-16-5-8-20/h2,4,12-13,16-17H,1,3,5-11H2/t12-,13+/m0/s1
InChIKeyPITPHOYJTIJUHM-QWHCGFSZSA-N
MW352.46 g/mol
LogP-1.15
Rot. Bonds2

About (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

(4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70705703) has the molecular formula C15H24N6O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70705703
Molecular FormulaC15H24N6O2S
Molecular Weight352.46 g/mol
Exact Mass352.17
IUPAC Name(4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2NCCN(c3ccnc(N4CCCNCC4)n3)[C@@H]2C1
InChIInChI=1S/C15H24N6O2S/c22-24(23)10-12-13(11-24)21(9-6-17-12)14-2-4-18-15(19-14)20-7-1-3-16-5-8-20/h2,4,12-13,16-17H,1,3,5-11H2/t12-,13+/m0/s1
InChIKeyPITPHOYJTIJUHM-QWHCGFSZSA-N
XLogP-1.15
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (CID 70705703) is (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@@H]2NCCN(c3ccnc(N4CCCNCC4)n3)[C@@H]2C1.
What is the InChIKey of (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is PITPHOYJTIJUHM-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H24N6O2S/c22-24(23)10-12-13(11-24)21(9-6-17-12)14-2-4-18-15(19-14)20-7-1-3-16-5-8-20/h2,4,12-13,16-17H,1,3,5-11H2/t12-,13+/m0/s1.
What are the key properties of (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 352.46 g/mol, XLogP of -1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70705703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).