3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C21H23N5O2S — CID 124962669

About 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 124962669) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 124962669
• Molecular Formula: C21H23N5O2S
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.16
• IUPAC Name: 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1ccccc1OCCC(=O)N1CCC[C@@H]1c1cccc(Nc2nncs2)n1
• InChI: InChI=1S/C21H23N5O2S/c1-15-6-2-3-9-18(15)28-13-11-20(27)26-12-5-8-17(26)16-7-4-10-19(23-16)24-21-25-22-14-29-21/h2-4,6-7,9-10,14,17H,5,8,11-13H2,1H3,(H,23,24,25)/t17-/m1/s1
• InChIKey: HKLRTUIWSGRZDE-QGZVFWFLSA-N
• XLogP: 4.12
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 124962669) is 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is Cc1ccccc1OCCC(=O)N1CCC[C@@H]1c1cccc(Nc2nncs2)n1.

What is the InChIKey of 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is HKLRTUIWSGRZDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-6-2-3-9-18(15)28-13-11-20(27)26-12-5-8-17(26)16-7-4-10-19(23-16)24-21-25-22-14-29-21/h2-4,6-7,9-10,14,17H,5,8,11-13H2,1H3,(H,23,24,25)/t17-/m1/s1.

What are the key properties of 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 409.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124962669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).