[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone

C29H35N3O4S — CID 130211666

About [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone

[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 130211666) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 130211666
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1cc(C(=O)N2CCCC2)ccc1COc1c(C)cccc1-c1csc(N2CCC(C(O)O)CC2)n1
• InChI: InChI=1S/C29H35N3O4S/c1-19-6-5-7-24(25-18-37-29(30-25)32-14-10-21(11-15-32)28(34)35)26(19)36-17-23-9-8-22(16-20(23)2)27(33)31-12-3-4-13-31/h5-9,16,18,21,28,34-35H,3-4,10-15,17H2,1-2H3
• InChIKey: UILMEUNHHRQDPQ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 86.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone (CID 130211666) is [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone is Cc1cc(C(=O)N2CCCC2)ccc1COc1c(C)cccc1-c1csc(N2CCC(C(O)O)CC2)n1.

What is the InChIKey of [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is UILMEUNHHRQDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-19-6-5-7-24(25-18-37-29(30-25)32-14-10-21(11-15-32)28(34)35)26(19)36-17-23-9-8-22(16-20(23)2)27(33)31-12-3-4-13-31/h5-9,16,18,21,28,34-35H,3-4,10-15,17H2,1-2H3.

What are the key properties of [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone?

[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 521.68 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 130211666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).