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

C19H27N3O3S — CID 119072208

IUPAC(4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCC1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H27N3O3S/c23-18(22-11-10-20-16-12-26(24,25)13-17(16)22)21-14-19(8-4-5-9-19)15-6-2-1-3-7-15/h1-3,6-7,16-17,20H,4-5,8-14H2,(H,21,23)/t16-,17+/m0/s1
InChIKeyMKKNAMAXBYDNCO-DLBZAZTESA-N
MW377.51 g/mol
LogP1.28
Rot. Bonds3

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

(4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 119072208) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
PubChem CID119072208
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCC1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H27N3O3S/c23-18(22-11-10-20-16-12-26(24,25)13-17(16)22)21-14-19(8-4-5-9-19)15-6-2-1-3-7-15/h1-3,6-7,16-17,20H,4-5,8-14H2,(H,21,23)/t16-,17+/m0/s1
InChIKeyMKKNAMAXBYDNCO-DLBZAZTESA-N
XLogP1.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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(2S)-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide (CID 119072208) is (4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide is O=C(NCC1(c2ccccc2)CCCC1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is MKKNAMAXBYDNCO-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27N3O3S/c23-18(22-11-10-20-16-12-26(24,25)13-17(16)22)21-14-19(8-4-5-9-19)15-6-2-1-3-7-15/h1-3,6-7,16-17,20H,4-5,8-14H2,(H,21,23)/t16-,17+/m0/s1.
What are the key properties of (4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 119072208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).