(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C18H27N3O3S — CID 70747546

IUPAC(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H27N3O3S/c1-19(2)18(22)21-12-11-20(16-13-25(23,24)14-17(16)21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyBRWAIYHCUBPIIF-DLBZAZTESA-N
MW365.50 g/mol
LogP1.08
Rot. Bonds4

About (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70747546) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70747546
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H27N3O3S/c1-19(2)18(22)21-12-11-20(16-13-25(23,24)14-17(16)21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyBRWAIYHCUBPIIF-DLBZAZTESA-N
XLogP1.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Related Compounds

(4aR*,7aS*)-N,N-dimethyl-4-(3-phenylpropanoyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70713216
(4aS*,7aR*)-4-benzyl-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70719161
2-[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methyl-2-oxoethanamine
CID 70719696
(4aS*,7aR*)-N-[2-(4-fluorophenyl)ethyl]-4-methylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70727326
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-(3-phenylpropyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70739337
(4aS*,7aR*)-1-(4-ethylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70763128
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 16253022
3-butyl-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156891
3-octyl-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156893
4-(methylsulfonyl)-N-(3-phenylpropyl)piperidine-1-carboxamide
CID 71805735
(4-Methylpiperazin-1-yl)(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 73169037
(8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537132

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70747546) is (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CN(C)C(=O)N1CCN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is BRWAIYHCUBPIIF-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-19(2)18(22)21-12-11-20(16-13-25(23,24)14-17(16)21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70747546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).