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

C21H25ClN6O3S2 — CID 58893711

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

N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58893711) has the molecular formula C21H25ClN6O3S2 and a molecular weight of 509.06 g/mol. Its IUPAC name is N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 58893711
• Molecular Formula: C21H25ClN6O3S2
• Molecular Weight: 509.06 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CN1CCc2nc(C(=O)NC(CNC(=S)C(=O)Nc3ccc(Cl)cc3)C(=O)N(C)C)sc2C1
• InChI: InChI=1S/C21H25ClN6O3S2/c1-27(2)21(31)15(10-23-19(32)17(29)24-13-6-4-12(22)5-7-13)25-18(30)20-26-14-8-9-28(3)11-16(14)33-20/h4-7,15H,8-11H2,1-3H3,(H,23,32)(H,24,29)(H,25,30)
• InChIKey: MDLMUDKMZQPYRR-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.06
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58893711) is N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-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-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)NC(CNC(=S)C(=O)Nc3ccc(Cl)cc3)C(=O)N(C)C)sc2C1.

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

The InChIKey is MDLMUDKMZQPYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3S2/c1-27(2)21(31)15(10-23-19(32)17(29)24-13-6-4-12(22)5-7-13)25-18(30)20-26-14-8-9-28(3)11-16(14)33-20/h4-7,15H,8-11H2,1-3H3,(H,23,32)(H,24,29)(H,25,30).

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

N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 509.06 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 58893711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).