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

C23H33N3O3S — CID 100643672

IUPAC4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCOC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccc(OC)cc3)CC2)cs1
InChIInChI=1S/C23H33N3O3S/c1-28-16-19-4-3-11-26(19)15-22-24-21(17-30-22)23(27)9-12-25(13-10-23)14-18-5-7-20(29-2)8-6-18/h5-8,17,19,27H,3-4,9-16H2,1-2H3/t19-/m1/s1
InChIKeySSCXMVHWOXKXSQ-LJQANCHMSA-N
MW431.60 g/mol
LogP3.25
Rot. Bonds8

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

4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol (PubChem CID 100643672) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
PubChem CID100643672
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCOC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccc(OC)cc3)CC2)cs1
InChIInChI=1S/C23H33N3O3S/c1-28-16-19-4-3-11-26(19)15-22-24-21(17-30-22)23(27)9-12-25(13-10-23)14-18-5-7-20(29-2)8-6-18/h5-8,17,19,27H,3-4,9-16H2,1-2H3/t19-/m1/s1
InChIKeySSCXMVHWOXKXSQ-LJQANCHMSA-N
XLogP3.25
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol (CID 100643672) is 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol is COC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccc(OC)cc3)CC2)cs1.
What is the InChIKey of 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The InChIKey is SSCXMVHWOXKXSQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-28-16-19-4-3-11-26(19)15-22-24-21(17-30-22)23(27)9-12-25(13-10-23)14-18-5-7-20(29-2)8-6-18/h5-8,17,19,27H,3-4,9-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol has a molecular weight of 431.60 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 100643672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).