N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide

C25H26N6O3S2 — CID 162688046

IUPACN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN4CCS(=O)(=O)CC4C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C25H26N6O3S2/c1-16-10-20(11-17(2)27-16)23-22(19-5-3-4-18(12-19)13-26)28-24(35-23)29-25(32)31-7-6-30-8-9-36(33,34)15-21(30)14-31/h3-5,10-12,21H,6-9,14-15H2,1-2H3,(H,28,29,32)
InChIKeyQWSNOXLHNACCIG-UHFFFAOYSA-N
MW522.66 g/mol
LogP3.31
Rot. Bonds3

About N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide

N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide (PubChem CID 162688046) has the molecular formula C25H26N6O3S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide
PubChem CID162688046
Molecular FormulaC25H26N6O3S2
Molecular Weight522.66 g/mol
Exact Mass522.15
IUPAC NameN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN4CCS(=O)(=O)CC4C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C25H26N6O3S2/c1-16-10-20(11-17(2)27-16)23-22(19-5-3-4-18(12-19)13-26)28-24(35-23)29-25(32)31-7-6-30-8-9-36(33,34)15-21(30)14-31/h3-5,10-12,21H,6-9,14-15H2,1-2H3,(H,28,29,32)
InChIKeyQWSNOXLHNACCIG-UHFFFAOYSA-N
XLogP3.31
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide (CID 162688046) is N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCN4CCS(=O)(=O)CC4C3)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide?
The InChIKey is QWSNOXLHNACCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S2/c1-16-10-20(11-17(2)27-16)23-22(19-5-3-4-18(12-19)13-26)28-24(35-23)29-25(32)31-7-6-30-8-9-36(33,34)15-21(30)14-31/h3-5,10-12,21H,6-9,14-15H2,1-2H3,(H,28,29,32).
What are the key properties of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide?
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide has a molecular weight of 522.66 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxamide is sourced from PubChem (CID 162688046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).