(2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C19H23FN4O4S — CID 87495554

About (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 87495554) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 87495554
• Molecular Formula: C19H23FN4O4S
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.14
• IUPAC Name: (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: N[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1nc(-c2ccco2)cs1)C1CCOCC1
• InChI: InChI=1S/C19H23FN4O4S/c20-12-8-14(24(9-12)18(26)16(21)11-3-6-27-7-4-11)17(25)23-19-22-13(10-29-19)15-2-1-5-28-15/h1-2,5,10-12,14,16H,3-4,6-9,21H2,(H,22,23,25)/t12-,14-,16+/m0/s1
• InChIKey: QKCWCZQFXRWQPW-DUVNUKRYSA-N
• XLogP: 2.03
• TPSA: 110.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 87495554) is (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is N[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1nc(-c2ccco2)cs1)C1CCOCC1.

What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QKCWCZQFXRWQPW-DUVNUKRYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c20-12-8-14(24(9-12)18(26)16(21)11-3-6-27-7-4-11)17(25)23-19-22-13(10-29-19)15-2-1-5-28-15/h1-2,5,10-12,14,16H,3-4,6-9,21H2,(H,22,23,25)/t12-,14-,16+/m0/s1.

What are the key properties of (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87495554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).