(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C54H56N4O6S2 — CID 122511122

About (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 122511122) has the molecular formula C54H56N4O6S2 and a molecular weight of 921.20 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 122511122
• Molecular Formula: C54H56N4O6S2
• Molecular Weight: 921.20 g/mol
• Exact Mass: 920.36
• IUPAC Name: (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(C)nc4C3)c2)cc1.CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(C)nc4C3)c2)cc1
• InChI: InChI=1S/2C27H28N2O3S/c2*1-3-5-23(15-27(30)31)22-8-10-24(11-9-22)32-18-21-7-4-6-20(14-21)16-29-13-12-26-25(17-29)28-19(2)33-26/h2*4,6-11,14,23H,12-13,15-18H2,1-2H3,(H,30,31)/t2*23-/m00/s1
• InChIKey: MSNGILBUUAPGKM-MGRJJKNYSA-N
• XLogP: 10.34
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.20
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 122511122) is (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(C)nc4C3)c2)cc1.CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(C)nc4C3)c2)cc1.

What is the InChIKey of (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is MSNGILBUUAPGKM-MGRJJKNYSA-N. The full InChI is InChI=1S/2C27H28N2O3S/c2*1-3-5-23(15-27(30)31)22-8-10-24(11-9-22)32-18-21-7-4-6-20(14-21)16-29-13-12-26-25(17-29)28-19(2)33-26/h2*4,6-11,14,23H,12-13,15-18H2,1-2H3,(H,30,31)/t2*23-/m00/s1.

What are the key properties of (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 921.20 g/mol, XLogP of 10.34, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 122511122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).