N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide

C31H31N5O4S — CID 173369453

About N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide

N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide (PubChem CID 173369453) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
• PubChem CID: 173369453
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
• SMILES: CN1CCC(ON=C(c2ccccc2)c2cccc(NC(=O)c3ccn4c3CS(=O)(=O)C4c3cccnc3)c2)CC1
• InChI: InChI=1S/C31H31N5O4S/c1-35-16-12-26(13-17-35)40-34-29(22-7-3-2-4-8-22)23-9-5-11-25(19-23)33-30(37)27-14-18-36-28(27)21-41(38,39)31(36)24-10-6-15-32-20-24/h2-11,14-15,18-20,26,31H,12-13,16-17,21H2,1H3,(H,33,37)
• InChIKey: BZQRGCPJOOHKHA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

The IUPAC name of N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide (CID 173369453) is N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide.

What is the SMILES notation for N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

The canonical SMILES for N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide is CN1CCC(ON=C(c2ccccc2)c2cccc(NC(=O)c3ccn4c3CS(=O)(=O)C4c3cccnc3)c2)CC1.

What is the InChIKey of N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

The InChIKey is BZQRGCPJOOHKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-35-16-12-26(13-17-35)40-34-29(22-7-3-2-4-8-22)23-9-5-11-25(19-23)33-30(37)27-14-18-36-28(27)21-41(38,39)31(36)24-10-6-15-32-20-24/h2-11,14-15,18-20,26,31H,12-13,16-17,21H2,1H3,(H,33,37).

What are the key properties of N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide has a molecular weight of 569.69 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 173369453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).