4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

C21H26N6O6S — CID 171818961

About 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (PubChem CID 171818961) has the molecular formula C21H26N6O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• PubChem CID: 171818961
• Molecular Formula: C21H26N6O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.16
• IUPAC Name: 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• SMILES: COC[C@H]1CC[C@H](COC)N1c1cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc(=O)c1OC
• InChI: InChI=1S/C21H26N6O6S/c1-12-7-8-22-27(12)21-25-24-20(34-21)23-18(28)16-9-15(17(32-4)19(29)33-16)26-13(10-30-2)5-6-14(26)11-31-3/h7-9,13-14H,5-6,10-11H2,1-4H3,(H,23,24,28)/t13-,14-/m1/s1
• InChIKey: MGETXRIQIIJLQR-ZIAGYGMSSA-N
• XLogP: 1.88
• TPSA: 133.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The IUPAC name of 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (CID 171818961) is 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

What is the SMILES notation for 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The canonical SMILES for 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is COC[C@H]1CC[C@H](COC)N1c1cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc(=O)c1OC.

What is the InChIKey of 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The InChIKey is MGETXRIQIIJLQR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H26N6O6S/c1-12-7-8-22-27(12)21-25-24-20(34-21)23-18(28)16-9-15(17(32-4)19(29)33-16)26-13(10-30-2)5-6-14(26)11-31-3/h7-9,13-14H,5-6,10-11H2,1-4H3,(H,23,24,28)/t13-,14-/m1/s1.

What are the key properties of 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171818961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).