2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid

C23H31N3O3S — CID 68700986

About 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid

2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid (PubChem CID 68700986) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid
• PubChem CID: 68700986
• Molecular Formula: C23H31N3O3S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.21
• IUPAC Name: 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid
• SMILES: CC1CCCN1CCCOc1ccc(-c2nc3c(s2)CCN(CC(=O)O)CC3)cc1
• InChI: InChI=1S/C23H31N3O3S/c1-17-4-2-11-26(17)12-3-15-29-19-7-5-18(6-8-19)23-24-20-9-13-25(16-22(27)28)14-10-21(20)30-23/h5-8,17H,2-4,9-16H2,1H3,(H,27,28)
• InChIKey: TUZIWQBNUCGLNL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid?

The IUPAC name of 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid (CID 68700986) is 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid?

The canonical SMILES for 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid is CC1CCCN1CCCOc1ccc(-c2nc3c(s2)CCN(CC(=O)O)CC3)cc1.

What is the InChIKey of 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid?

The InChIKey is TUZIWQBNUCGLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-4-2-11-26(17)12-3-15-29-19-7-5-18(6-8-19)23-24-20-9-13-25(16-22(27)28)14-10-21(20)30-23/h5-8,17H,2-4,9-16H2,1H3,(H,27,28).

What are the key properties of 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid?

2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid has a molecular weight of 429.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid is sourced from PubChem (CID 68700986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).