1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone

C24H30F3N3O3S — CID 160584299

About 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone

1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone (PubChem CID 160584299) has the molecular formula C24H30F3N3O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone
• PubChem CID: 160584299
• Molecular Formula: C24H30F3N3O3S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.20
• IUPAC Name: 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone
• SMILES: Cc1ncccc1C(=O)C[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)(F)F)sc3CC2)OC1
• InChI: InChI=1S/C24H30F3N3O3S/c1-16-19(3-2-9-28-16)21(31)13-17-4-5-18(32-14-17)6-10-30-11-7-20-22(8-12-30)34-23(29-20)33-15-24(25,26)27/h2-3,9,17-18H,4-8,10-15H2,1H3/t17-,18-/m1/s1
• InChIKey: RCEMQXWISANPHT-QZTJIDSGSA-N
• XLogP: 4.65
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone?

The IUPAC name of 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone (CID 160584299) is 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone.

What is the SMILES notation for 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone?

The canonical SMILES for 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone is Cc1ncccc1C(=O)C[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)(F)F)sc3CC2)OC1.

What is the InChIKey of 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone?

The InChIKey is RCEMQXWISANPHT-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H30F3N3O3S/c1-16-19(3-2-9-28-16)21(31)13-17-4-5-18(32-14-17)6-10-30-11-7-20-22(8-12-30)34-23(29-20)33-15-24(25,26)27/h2-3,9,17-18H,4-8,10-15H2,1H3/t17-,18-/m1/s1.

What are the key properties of 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone?

1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone has a molecular weight of 497.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-3-pyridinyl)-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]ethanone is sourced from PubChem (CID 160584299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).