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

C20H26ClN7O3S — CID 58893869

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

N-[3-[(4-chloroanilino)carbamoylamino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58893869) has the molecular formula C20H26ClN7O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[3-[(4-chloroanilino)carbamoylamino]-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-[(4-chloroanilino)carbamoylamino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 58893869
• Molecular Formula: C20H26ClN7O3S
• Molecular Weight: 479.99 g/mol
• Exact Mass: 479.15
• IUPAC Name: N-[3-[(4-chloroanilino)carbamoylamino]-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(=O)NNc3ccc(Cl)cc3)C(=O)N(C)C)sc2C1
• InChI: InChI=1S/C20H26ClN7O3S/c1-27(2)19(30)15(10-22-20(31)26-25-13-6-4-12(21)5-7-13)23-17(29)18-24-14-8-9-28(3)11-16(14)32-18/h4-7,15,25H,8-11H2,1-3H3,(H,23,29)(H2,22,26,31)
• InChIKey: ZKUDTDMVOSXPHK-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 118.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.99
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloroanilino)carbamoylamino]-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-[(4-chloroanilino)carbamoylamino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58893869) is N-[3-[(4-chloroanilino)carbamoylamino]-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-[(4-chloroanilino)carbamoylamino]-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-[(4-chloroanilino)carbamoylamino]-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(=O)NNc3ccc(Cl)cc3)C(=O)N(C)C)sc2C1.

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

The InChIKey is ZKUDTDMVOSXPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O3S/c1-27(2)19(30)15(10-22-20(31)26-25-13-6-4-12(21)5-7-13)23-17(29)18-24-14-8-9-28(3)11-16(14)32-18/h4-7,15,25H,8-11H2,1-3H3,(H,23,29)(H2,22,26,31).

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

N-[3-[(4-chloroanilino)carbamoylamino]-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 479.99 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-chloroanilino)carbamoylamino]-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 58893869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).