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

C13H22N6O3S — CID 72904801

IUPAC(4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1nc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C13H22N6O3S/c1-9-14-12(16-15-9)6-18-4-5-19(13(20)17(2)3)11-8-23(21,22)7-10(11)18/h10-11H,4-8H2,1-3H3,(H,14,15,16)/t10-,11+/m0/s1
InChIKeyLHOXRCXWLMNYIB-WDEREUQCSA-N
MW342.43 g/mol
LogP-0.92
Rot. Bonds2

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

(4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 72904801) has the molecular formula C13H22N6O3S and a molecular weight of 342.43 g/mol. Its IUPAC name is (4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID72904801
Molecular FormulaC13H22N6O3S
Molecular Weight342.43 g/mol
Exact Mass342.15
IUPAC Name(4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1nc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C13H22N6O3S/c1-9-14-12(16-15-9)6-18-4-5-19(13(20)17(2)3)11-8-23(21,22)7-10(11)18/h10-11H,4-8H2,1-3H3,(H,14,15,16)/t10-,11+/m0/s1
InChIKeyLHOXRCXWLMNYIB-WDEREUQCSA-N
XLogP-0.92
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72884330
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72897473
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64510632
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70718389
1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
CID 70719070
(4aR*,7aS*)-N,N-dimethyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70726696
(4aS*,7aR*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70736793
1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propan-1-one
CID 70774232
(4aR*,7aS*)-1-isobutyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70778232
(4aR*,7aS*)-1-isobutyryl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72841359
(4aR*,7aS*)-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72869970
(4aR*,7aS*)-N,N-dimethyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72874450

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 72904801) is (4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is Cc1nc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of (4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is LHOXRCXWLMNYIB-WDEREUQCSA-N. The full InChI is InChI=1S/C13H22N6O3S/c1-9-14-12(16-15-9)6-18-4-5-19(13(20)17(2)3)11-8-23(21,22)7-10(11)18/h10-11H,4-8H2,1-3H3,(H,14,15,16)/t10-,11+/m0/s1.
What are the key properties of (4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 342.43 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 72904801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).