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

C19H26N4O2S — CID 164640823

IUPAC(4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1nn(C)cc1CN1CCN(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H26N4O2S/c1-15-17(11-21(2)20-15)12-23-9-8-22(10-16-6-4-3-5-7-16)18-13-26(24,25)14-19(18)23/h3-7,11,18-19H,8-10,12-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyFPGRNYGJNMGJOG-RBUKOAKNSA-N
MW374.51 g/mol
LogP1.21
Rot. Bonds4

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

(4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 164640823) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID164640823
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1nn(C)cc1CN1CCN(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H26N4O2S/c1-15-17(11-21(2)20-15)12-23-9-8-22(10-16-6-4-3-5-7-16)18-13-26(24,25)14-19(18)23/h3-7,11,18-19H,8-10,12-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyFPGRNYGJNMGJOG-RBUKOAKNSA-N
XLogP1.21
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 164640823) is (4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1nn(C)cc1CN1CCN(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is FPGRNYGJNMGJOG-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-15-17(11-21(2)20-15)12-23-9-8-22(10-16-6-4-3-5-7-16)18-13-26(24,25)14-19(18)23/h3-7,11,18-19H,8-10,12-14H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 374.51 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 164640823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).