1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone

C24H27ClFN5O3S — CID 127036459

About 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone

1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone (PubChem CID 127036459) has the molecular formula C24H27ClFN5O3S and a molecular weight of 520.03 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone
• PubChem CID: 127036459
• Molecular Formula: C24H27ClFN5O3S
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.15
• IUPAC Name: 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone
• SMILES: CC(=O)N1CCOC[C@@H]1COc1cc(Cl)c(-c2nnc(-c3cc(C)nc(NC(C)C)c3)s2)cc1F
• InChI: InChI=1S/C24H27ClFN5O3S/c1-13(2)27-22-8-16(7-14(3)28-22)23-29-30-24(35-23)18-9-20(26)21(10-19(18)25)34-12-17-11-33-6-5-31(17)15(4)32/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,27,28)/t17-/m1/s1
• InChIKey: HQXWMQPHFAEFTF-QGZVFWFLSA-N
• XLogP: 4.81
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone?

The IUPAC name of 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone (CID 127036459) is 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone.

What is the SMILES notation for 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone is CC(=O)N1CCOC[C@@H]1COc1cc(Cl)c(-c2nnc(-c3cc(C)nc(NC(C)C)c3)s2)cc1F.

What is the InChIKey of 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone?

The InChIKey is HQXWMQPHFAEFTF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27ClFN5O3S/c1-13(2)27-22-8-16(7-14(3)28-22)23-29-30-24(35-23)18-9-20(26)21(10-19(18)25)34-12-17-11-33-6-5-31(17)15(4)32/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,27,28)/t17-/m1/s1.

What are the key properties of 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone?

1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone has a molecular weight of 520.03 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 127036459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).