1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one

C22H28N6O2S — CID 95832856

About 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one

1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 95832856) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
• PubChem CID: 95832856
• Molecular Formula: C22H28N6O2S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.20
• IUPAC Name: 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
• SMILES: Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1
• InChI: InChI=1S/C22H28N6O2S/c1-13(2)21-27-26-19(30-21)7-8-20(29)28-9-5-6-18(28)17-11-16(10-14(3)24-17)25-22-23-12-15(4)31-22/h10-13,18H,5-9H2,1-4H3,(H,23,24,25)/t18-/m0/s1
• InChIKey: IDFPLCPUEQEECQ-SFHVURJKSA-N
• XLogP: 4.70
• TPSA: 97.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

The IUPAC name of 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one (CID 95832856) is 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

What is the SMILES notation for 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

The canonical SMILES for 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one is Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1.

What is the InChIKey of 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

The InChIKey is IDFPLCPUEQEECQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-13(2)21-27-26-19(30-21)7-8-20(29)28-9-5-6-18(28)17-11-16(10-14(3)24-17)25-22-23-12-15(4)31-22/h10-13,18H,5-9H2,1-4H3,(H,23,24,25)/t18-/m0/s1.

What are the key properties of 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 440.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 95832856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).