N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide

C37H37N5O2S — CID 88503160

About N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide

N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide (PubChem CID 88503160) has the molecular formula C37H37N5O2S and a molecular weight of 615.80 g/mol. Its IUPAC name is N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
• PubChem CID: 88503160
• Molecular Formula: C37H37N5O2S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.27
• IUPAC Name: N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
• SMILES: CCN(CCCON=C(c1ccccc1)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1)Cc1ccccc1
• InChI: InChI=1S/C37H37N5O2S/c1-2-41(26-28-12-5-3-6-13-28)21-11-23-44-40-35(29-14-7-4-8-15-29)30-16-9-18-32(24-30)39-36(43)33-19-22-42-34(33)27-45-37(42)31-17-10-20-38-25-31/h3-10,12-20,22,24-25,37H,2,11,21,23,26-27H2,1H3,(H,39,43)
• InChIKey: OLLHCJXOERTRFT-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

The IUPAC name of N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide (CID 88503160) is N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide.

What is the SMILES notation for N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

The canonical SMILES for N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide is CCN(CCCON=C(c1ccccc1)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1)Cc1ccccc1.

What is the InChIKey of N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

The InChIKey is OLLHCJXOERTRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O2S/c1-2-41(26-28-12-5-3-6-13-28)21-11-23-44-40-35(29-14-7-4-8-15-29)30-16-9-18-32(24-30)39-36(43)33-19-22-42-34(33)27-45-37(42)31-17-10-20-38-25-31/h3-10,12-20,22,24-25,37H,2,11,21,23,26-27H2,1H3,(H,39,43).

What are the key properties of N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide?

N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide has a molecular weight of 615.80 g/mol, XLogP of 7.61, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[N-[3-[benzyl(ethyl)amino]propoxy]-C-phenylcarbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 88503160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).