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

C23H26N6O3S2 — CID 58893751

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

N-[1-(dimethylamino)-3-[[2-(4-ethynylanilino)-2-oxoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58893751) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[1-(dimethylamino)-3-[[2-(4-ethynylanilino)-2-oxoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(dimethylamino)-3-[[2-(4-ethynylanilino)-2-oxoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 58893751
• Molecular Formula: C23H26N6O3S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-[1-(dimethylamino)-3-[[2-(4-ethynylanilino)-2-oxoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: C#Cc1ccc(NC(=O)C(=S)NCC(NC(=O)c2nc3c(s2)CN(C)CC3)C(=O)N(C)C)cc1
• InChI: InChI=1S/C23H26N6O3S2/c1-5-14-6-8-15(9-7-14)25-19(30)21(33)24-12-17(23(32)28(2)3)26-20(31)22-27-16-10-11-29(4)13-18(16)34-22/h1,6-9,17H,10-13H2,2-4H3,(H,24,33)(H,25,30)(H,26,31)
• InChIKey: ZKGQUWDIAWAKRL-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(dimethylamino)-3-[[2-(4-ethynylanilino)-2-oxoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58893751) is N-[1-(dimethylamino)-3-[[2-(4-ethynylanilino)-2-oxoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[1-(dimethylamino)-3-[[2-(4-ethynylanilino)-2-oxoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is C#Cc1ccc(NC(=O)C(=S)NCC(NC(=O)c2nc3c(s2)CN(C)CC3)C(=O)N(C)C)cc1.

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

The InChIKey is ZKGQUWDIAWAKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-5-14-6-8-15(9-7-14)25-19(30)21(33)24-12-17(23(32)28(2)3)26-20(31)22-27-16-10-11-29(4)13-18(16)34-22/h1,6-9,17H,10-13H2,2-4H3,(H,24,33)(H,25,30)(H,26,31).

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

N-[1-(dimethylamino)-3-[[2-(4-ethynylanilino)-2-oxoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(dimethylamino)-3-[[2-(4-ethynylanilino)-2-oxoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 58893751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).