[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine

C48H65N7O3S2 — CID 160971421

About [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine

[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine (PubChem CID 160971421) has the molecular formula C48H65N7O3S2 and a molecular weight of 852.23 g/mol. Its IUPAC name is [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

• Compound Name: [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine
• PubChem CID: 160971421
• Molecular Formula: C48H65N7O3S2
• Molecular Weight: 852.23 g/mol
• Exact Mass: 851.46
• IUPAC Name: [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine
• SMILES: CC1CCCN1CCCOc1ccc(C2=NC3CCN(C(=O)c4ccncc4)CCC3S2)cc1.CC1CCCN1CCCOc1ccc(C2=NC3CCNCCC3S2)cc1
• InChI: InChI=1S/C27H34N4O2S.C21H31N3OS/c1-20-4-2-15-30(20)16-3-19-33-23-7-5-21(6-8-23)26-29-24-11-17-31(18-12-25(24)34-26)27(32)22-9-13-28-14-10-22;1-16-4-2-13-24(16)14-3-15-25-18-7-5-17(6-8-18)21-23-19-9-11-22-12-10-20(19)26-21/h5-10,13-14,20,24-25H,2-4,11-12,15-19H2,1H3;5-8,16,19-20,22H,2-4,9-15H2,1H3
• InChIKey: SYHNYXCZFLKPTF-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 94.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.23
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine?

The IUPAC name of [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine (CID 160971421) is [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine.

What is the SMILES notation for [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine?

The canonical SMILES for [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine is CC1CCCN1CCCOc1ccc(C2=NC3CCN(C(=O)c4ccncc4)CCC3S2)cc1.CC1CCCN1CCCOc1ccc(C2=NC3CCNCCC3S2)cc1.

What is the InChIKey of [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine?

The InChIKey is SYHNYXCZFLKPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S.C21H31N3OS/c1-20-4-2-15-30(20)16-3-19-33-23-7-5-21(6-8-23)26-29-24-11-17-31(18-12-25(24)34-26)27(32)22-9-13-28-14-10-22;1-16-4-2-13-24(16)14-3-15-25-18-7-5-17(6-8-18)21-23-19-9-11-22-12-10-20(19)26-21/h5-10,13-14,20,24-25H,2-4,11-12,15-19H2,1H3;5-8,16,19-20,22H,2-4,9-15H2,1H3.

What are the key properties of [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine?

[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 852.23 g/mol, XLogP of 8.06, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-3a,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,6,7,8,8a-hexahydro-3aH-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 160971421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).