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

C17H24N6O2S — CID 164631304

IUPAC(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESC=CCn1cc(CN2CCN(Cc3ncc[nH]3)[C@H]3CS(=O)(=O)C[C@H]32)cn1
InChIInChI=1S/C17H24N6O2S/c1-2-5-23-10-14(8-20-23)9-21-6-7-22(11-17-18-3-4-19-17)16-13-26(24,25)12-15(16)21/h2-4,8,10,15-16H,1,5-7,9,11-13H2,(H,18,19)/t15-,16+/m1/s1
InChIKeyRBJCHERAORDLMC-CVEARBPZSA-N
MW376.49 g/mol
LogP0.28
Rot. Bonds6

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

(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 164631304) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID164631304
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Name(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESC=CCn1cc(CN2CCN(Cc3ncc[nH]3)[C@H]3CS(=O)(=O)C[C@H]32)cn1
InChIInChI=1S/C17H24N6O2S/c1-2-5-23-10-14(8-20-23)9-21-6-7-22(11-17-18-3-4-19-17)16-13-26(24,25)12-15(16)21/h2-4,8,10,15-16H,1,5-7,9,11-13H2,(H,18,19)/t15-,16+/m1/s1
InChIKeyRBJCHERAORDLMC-CVEARBPZSA-N
XLogP0.28
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 164631304) is (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-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-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is C=CCn1cc(CN2CCN(Cc3ncc[nH]3)[C@H]3CS(=O)(=O)C[C@H]32)cn1.
What is the InChIKey of (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is RBJCHERAORDLMC-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24N6O2S/c1-2-5-23-10-14(8-20-23)9-21-6-7-22(11-17-18-3-4-19-17)16-13-26(24,25)12-15(16)21/h2-4,8,10,15-16H,1,5-7,9,11-13H2,(H,18,19)/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 376.49 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 164631304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).