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

C22H30FN3O2S — CID 100626162

IUPAC1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESCOC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C22H30FN3O2S/c1-28-15-19-3-2-10-26(19)14-21-24-20(16-29-21)22(27)8-11-25(12-9-22)13-17-4-6-18(23)7-5-17/h4-7,16,19,27H,2-3,8-15H2,1H3/t19-/m1/s1
InChIKeyOXMMBUXJSIFUDP-LJQANCHMSA-N
MW419.57 g/mol
LogP3.38
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (PubChem CID 100626162) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
PubChem CID100626162
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESCOC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C22H30FN3O2S/c1-28-15-19-3-2-10-26(19)14-21-24-20(16-29-21)22(27)8-11-25(12-9-22)13-17-4-6-18(23)7-5-17/h4-7,16,19,27H,2-3,8-15H2,1H3/t19-/m1/s1
InChIKeyOXMMBUXJSIFUDP-LJQANCHMSA-N
XLogP3.38
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (CID 100626162) is 1-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[(4-fluorophenyl)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(Cc3ccc(F)cc3)CC2)cs1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The InChIKey is OXMMBUXJSIFUDP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-28-15-19-3-2-10-26(19)14-21-24-20(16-29-21)22(27)8-11-25(12-9-22)13-17-4-6-18(23)7-5-17/h4-7,16,19,27H,2-3,8-15H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol has a molecular weight of 419.57 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is sourced from PubChem (CID 100626162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).