N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C23H29ClN8O3S2 — CID 91500931

About N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 91500931) has the molecular formula C23H29ClN8O3S2 and a molecular weight of 565.13 g/mol. Its IUPAC name is N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 91500931
• Molecular Formula: C23H29ClN8O3S2
• Molecular Weight: 565.13 g/mol
• Exact Mass: 564.15
• IUPAC Name: N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=S)C(=O)Nc3cnc(Cl)cn3)sc2C1
• InChI: InChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)12-4-5-13(28-21(36)19(33)30-18-10-25-17(24)9-26-18)15(8-12)27-20(34)22-29-14-6-7-32(3)11-16(14)37-22/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,27,34)(H,28,36)(H,26,30,33)
• InChIKey: GPGLUAJHMSRZOB-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 132.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.13
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 91500931) is N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=S)C(=O)Nc3cnc(Cl)cn3)sc2C1.

What is the InChIKey of N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is GPGLUAJHMSRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)12-4-5-13(28-21(36)19(33)30-18-10-25-17(24)9-26-18)15(8-12)27-20(34)22-29-14-6-7-32(3)11-16(14)37-22/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,27,34)(H,28,36)(H,26,30,33).

What are the key properties of N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 565.13 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 91500931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).