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

C22H30FN3O2S — CID 100626141

IUPAC1-[(2-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(Cc3ccccc3F)CC2)cs1
InChIInChI=1S/C22H30FN3O2S/c1-28-15-18-6-4-10-26(18)14-21-24-20(16-29-21)22(27)8-11-25(12-9-22)13-17-5-2-3-7-19(17)23/h2-3,5,7,16,18,27H,4,6,8-15H2,1H3/t18-/m1/s1
InChIKeyRJABDOKYGPVSAC-GOSISDBHSA-N
MW419.57 g/mol
LogP3.38
Rot. Bonds7

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

1-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (PubChem CID 100626141) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
PubChem CID100626141
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Name1-[(2-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(Cc3ccccc3F)CC2)cs1
InChIInChI=1S/C22H30FN3O2S/c1-28-15-18-6-4-10-26(18)14-21-24-20(16-29-21)22(27)8-11-25(12-9-22)13-17-5-2-3-7-19(17)23/h2-3,5,7,16,18,27H,4,6,8-15H2,1H3/t18-/m1/s1
InChIKeyRJABDOKYGPVSAC-GOSISDBHSA-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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Related Compounds

4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-(2-methylpropyl)piperidin-4-ol
CID 162792981
1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone
CID 162966986
4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-propan-2-ylpiperidin-4-ol
CID 100643793
4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-propan-2-ylpiperidin-4-ol
CID 162890731
cyclopropyl-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
CID 162918157
4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-N-prop-2-enylpiperidine-1-carboxamide
CID 162798235
4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 163095607
[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 71150761
[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone
CID 136545307
4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
CID 100646535
methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 97054784
1-[(2-fluorophenyl)methyl]-3-methoxypiperidine
CID 136523280

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (CID 100626141) is 1-[(2-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-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[(2-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(Cc3ccccc3F)CC2)cs1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The InChIKey is RJABDOKYGPVSAC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-28-15-18-6-4-10-26(18)14-21-24-20(16-29-21)22(27)8-11-25(12-9-22)13-17-5-2-3-7-19(17)23/h2-3,5,7,16,18,27H,4,6,8-15H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
1-[(2-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-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is sourced from PubChem (CID 100626141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).