N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

C25H28N6O2S — CID 88561509

About N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 88561509) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 88561509
• Molecular Formula: C25H28N6O2S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.20
• IUPAC Name: N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
• SMILES: CN1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)Nc4cccc(N)c4)c3)sc2C1
• InChI: InChI=1S/C25H28N6O2S/c1-30-12-10-20-22(15-30)34-24(28-20)29-23(32)17-6-2-5-16(13-17)21-9-4-11-31(21)25(33)27-19-8-3-7-18(26)14-19/h2-3,5-8,13-14,21H,4,9-12,15,26H2,1H3,(H,27,33)(H,28,29,32)
• InChIKey: YAJSCNPUTDHFHB-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 103.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 88561509) is N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is CN1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)Nc4cccc(N)c4)c3)sc2C1.

What is the InChIKey of N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is YAJSCNPUTDHFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-30-12-10-20-22(15-30)34-24(28-20)29-23(32)17-6-2-5-16(13-17)21-9-4-11-31(21)25(33)27-19-8-3-7-18(26)14-19/h2-3,5-8,13-14,21H,4,9-12,15,26H2,1H3,(H,27,33)(H,28,29,32).

What are the key properties of N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?

N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 88561509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).