4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

C₂₁H₂₄N₆O₅S — CID 171818999

About 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (PubChem CID 171818999) has the molecular formula C₂₁H₂₄N₆O₅S and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• PubChem CID: 171818999
• Molecular Formula: C₂₁H₂₄N₆O₅S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.15
• IUPAC Name: 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• SMILES: COc1c(NC23CC(C(C)(C)O)(C2)C3)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O
• InChI: InChI=1S/C21H24N6O5S/c1-11-5-6-22-27(11)18-26-25-17(33-18)23-15(28)13-7-12(14(31-4)16(29)32-13)24-21-8-20(9-21,10-21)19(2,3)30/h5-7,24,30H,8-10H2,1-4H3,(H,23,25,28)
• InChIKey: XRWOVOKLXLWDKA-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 144.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The IUPAC name of 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (CID 171818999) is 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-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-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The canonical SMILES for 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is COc1c(NC23CC(C(C)(C)O)(C2)C3)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O.

What is the InChIKey of 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The InChIKey is XRWOVOKLXLWDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-11-5-6-22-27(11)18-26-25-17(33-18)23-15(28)13-7-12(14(31-4)16(29)32-13)24-21-8-20(9-21,10-21)19(2,3)30/h5-7,24,30H,8-10H2,1-4H3,(H,23,25,28).

What are the key properties of 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide has a molecular weight of 472.53 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171818999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171818999 — identifiers, structure, computed properties (public domain)

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