(4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide

C17H27N5O3S — CID 133117682

IUPAC(4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1cc(NC(=O)N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n(C2CCCCC2)n1
InChIInChI=1S/C17H27N5O3S/c1-12-9-16(22(20-12)13-5-3-2-4-6-13)19-17(23)21-8-7-18-14-10-26(24,25)11-15(14)21/h9,13-15,18H,2-8,10-11H2,1H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyFYEHTWMZTAIQKK-CABCVRRESA-N
MW381.50 g/mol
LogP1.30
Rot. Bonds2

About (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 133117682) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
PubChem CID133117682
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name(4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1cc(NC(=O)N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n(C2CCCCC2)n1
InChIInChI=1S/C17H27N5O3S/c1-12-9-16(22(20-12)13-5-3-2-4-6-13)19-17(23)21-8-7-18-14-10-26(24,25)11-15(14)21/h9,13-15,18H,2-8,10-11H2,1H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyFYEHTWMZTAIQKK-CABCVRRESA-N
XLogP1.30
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide (CID 133117682) is (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide is Cc1cc(NC(=O)N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n(C2CCCCC2)n1.
What is the InChIKey of (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is FYEHTWMZTAIQKK-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-12-9-16(22(20-12)13-5-3-2-4-6-13)19-17(23)21-8-7-18-14-10-26(24,25)11-15(14)21/h9,13-15,18H,2-8,10-11H2,1H3,(H,19,23)/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 133117682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).