1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

C22H31N3O3S — CID 100626318

About 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (PubChem CID 100626318) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
• PubChem CID: 100626318
• Molecular Formula: C22H31N3O3S
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.21
• IUPAC Name: 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
• SMILES: COC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccccc3O)CC2)cs1
• InChI: InChI=1S/C22H31N3O3S/c1-28-15-18-6-4-10-25(18)14-21-23-20(16-29-21)22(27)8-11-24(12-9-22)13-17-5-2-3-7-19(17)26/h2-3,5,7,16,18,26-27H,4,6,8-15H2,1H3/t18-/m1/s1
• InChIKey: BMXBFDXYPWCBIO-GOSISDBHSA-N
• XLogP: 2.94
• TPSA: 69.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?

The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (CID 100626318) is 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.

What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?

The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is COC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccccc3O)CC2)cs1.

What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?

The InChIKey is BMXBFDXYPWCBIO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-28-15-18-6-4-10-25(18)14-21-23-20(16-29-21)22(27)8-11-24(12-9-22)13-17-5-2-3-7-19(17)26/h2-3,5,7,16,18,26-27H,4,6,8-15H2,1H3/t18-/m1/s1.

What are the key properties of 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?

1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol has a molecular weight of 417.58 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is sourced from PubChem (CID 100626318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).