3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide

C21H25F2N5O4S — CID 171829927

About 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 171829927) has the molecular formula C21H25F2N5O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide
• PubChem CID: 171829927
• Molecular Formula: C21H25F2N5O4S
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.16
• IUPAC Name: 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide
• SMILES: NC(=O)c1c(OCc2cc3c(cc2F)CCO3)nsc1NC(=O)NCCCN1CC[C@@H](F)C1
• InChI: InChI=1S/C21H25F2N5O4S/c22-14-2-6-28(10-14)5-1-4-25-21(30)26-20-17(18(24)29)19(27-33-20)32-11-13-9-16-12(3-7-31-16)8-15(13)23/h8-9,14H,1-7,10-11H2,(H2,24,29)(H2,25,26,30)/t14-/m1/s1
• InChIKey: YCKFKKIQYGNJJO-CQSZACIVSA-N
• XLogP: 2.45
• TPSA: 118.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 171829927) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2cc3c(cc2F)CCO3)nsc1NC(=O)NCCCN1CC[C@@H](F)C1.

What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The InChIKey is YCKFKKIQYGNJJO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25F2N5O4S/c22-14-2-6-28(10-14)5-1-4-25-21(30)26-20-17(18(24)29)19(27-33-20)32-11-13-9-16-12(3-7-31-16)8-15(13)23/h8-9,14H,1-7,10-11H2,(H2,24,29)(H2,25,26,30)/t14-/m1/s1.

What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 171829927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).