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

C20H27N3O3S — CID 100643429

IUPAC1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESOc1ccccc1CN1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1
InChIInChI=1S/C20H27N3O3S/c24-16-5-8-23(12-16)13-19-21-18(14-27-19)20(26)6-9-22(10-7-20)11-15-3-1-2-4-17(15)25/h1-4,14,16,24-26H,5-13H2/t16-/m1/s1
InChIKeyVZOWCDICFPCQFI-MRXNPFEDSA-N
MW389.52 g/mol
LogP1.90
Rot. Bonds5

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

1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (PubChem CID 100643429) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
PubChem CID100643429
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESOc1ccccc1CN1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1
InChIInChI=1S/C20H27N3O3S/c24-16-5-8-23(12-16)13-19-21-18(14-27-19)20(26)6-9-22(10-7-20)11-15-3-1-2-4-17(15)25/h1-4,14,16,24-26H,5-13H2/t16-/m1/s1
InChIKeyVZOWCDICFPCQFI-MRXNPFEDSA-N
XLogP1.90
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (CID 100643429) is 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is Oc1ccccc1CN1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1.
What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The InChIKey is VZOWCDICFPCQFI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O3S/c24-16-5-8-23(12-16)13-19-21-18(14-27-19)20(26)6-9-22(10-7-20)11-15-3-1-2-4-17(15)25/h1-4,14,16,24-26H,5-13H2/t16-/m1/s1.
What are the key properties of 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol has a molecular weight of 389.52 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is sourced from PubChem (CID 100643429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).