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

C15H24N6O4S — CID 70726696

IUPAC(4aS,7aR)-N,N-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1nc(CCC(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C15H24N6O4S/c1-10-16-13(18-17-10)4-5-14(22)20-6-7-21(15(23)19(2)3)12-9-26(24,25)8-11(12)20/h11-12H,4-9H2,1-3H3,(H,16,17,18)/t11-,12+/m0/s1
InChIKeyAOZVXBNNZAVNCE-NWDGAFQWSA-N
MW384.46 g/mol
LogP-0.96
Rot. Bonds3

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

(4aS,7aR)-N,N-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70726696) has the molecular formula C15H24N6O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (4aS,7aR)-N,N-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70726696
Molecular FormulaC15H24N6O4S
Molecular Weight384.46 g/mol
Exact Mass384.16
IUPAC Name(4aS,7aR)-N,N-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1nc(CCC(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C15H24N6O4S/c1-10-16-13(18-17-10)4-5-14(22)20-6-7-21(15(23)19(2)3)12-9-26(24,25)8-11(12)20/h11-12H,4-9H2,1-3H3,(H,16,17,18)/t11-,12+/m0/s1
InChIKeyAOZVXBNNZAVNCE-NWDGAFQWSA-N
XLogP-0.96
TPSA119.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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*)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72904801
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18134327
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 64511974
2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide
CID 64519408
3-{3-[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine
CID 70712087
(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
(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-(3-methyl-2-buten-1-yl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70779408

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N,N-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70726696) is (4aS,7aR)-N,N-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is Cc1nc(CCC(=O)N2CCN(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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is AOZVXBNNZAVNCE-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24N6O4S/c1-10-16-13(18-17-10)4-5-14(22)20-6-7-21(15(23)19(2)3)12-9-26(24,25)8-11(12)20/h11-12H,4-9H2,1-3H3,(H,16,17,18)/t11-,12+/m0/s1.
What are the key properties of (4aS,7aR)-N,N-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N,N-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 384.46 g/mol, XLogP of -0.96, 3 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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70726696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).