(4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C17H29N5O3S — CID 70704879

IUPAC(4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2cc(C(C)(C)C)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H29N5O3S/c1-17(2,3)15-8-12(18-19-15)9-21-6-7-22(16(23)20(4)5)14-11-26(24,25)10-13(14)21/h8,13-14H,6-7,9-11H2,1-5H3,(H,18,19)/t13-,14+/m0/s1
InChIKeyVGNNGLYWIAOGSY-UONOGXRCSA-N
MW383.52 g/mol
LogP0.67
Rot. Bonds2

About (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70704879) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70704879
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name(4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2cc(C(C)(C)C)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H29N5O3S/c1-17(2,3)15-8-12(18-19-15)9-21-6-7-22(16(23)20(4)5)14-11-26(24,25)10-13(14)21/h8,13-14H,6-7,9-11H2,1-5H3,(H,18,19)/t13-,14+/m0/s1
InChIKeyVGNNGLYWIAOGSY-UONOGXRCSA-N
XLogP0.67
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70704879) is (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CN(C)C(=O)N1CCN(Cc2cc(C(C)(C)C)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is VGNNGLYWIAOGSY-UONOGXRCSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-17(2,3)15-8-12(18-19-15)9-21-6-7-22(16(23)20(4)5)14-11-26(24,25)10-13(14)21/h8,13-14H,6-7,9-11H2,1-5H3,(H,18,19)/t13-,14+/m0/s1.
What are the key properties of (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70704879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).