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

C21H29N3O3S — CID 100643256

IUPAC4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCOc1ccc(CN2CCC(O)(c3csc(CN4CC[C@@H](O)C4)n3)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-27-18-4-2-16(3-5-18)12-23-10-7-21(26,8-11-23)19-15-28-20(22-19)14-24-9-6-17(25)13-24/h2-5,15,17,25-26H,6-14H2,1H3/t17-/m1/s1
InChIKeySXHADMWWDILJIB-QGZVFWFLSA-N
MW403.55 g/mol
LogP2.20
Rot. Bonds6

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

4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol (PubChem CID 100643256) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
PubChem CID100643256
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCOc1ccc(CN2CCC(O)(c3csc(CN4CC[C@@H](O)C4)n3)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-27-18-4-2-16(3-5-18)12-23-10-7-21(26,8-11-23)19-15-28-20(22-19)14-24-9-6-17(25)13-24/h2-5,15,17,25-26H,6-14H2,1H3/t17-/m1/s1
InChIKeySXHADMWWDILJIB-QGZVFWFLSA-N
XLogP2.20
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol (CID 100643256) is 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol is COc1ccc(CN2CCC(O)(c3csc(CN4CC[C@@H](O)C4)n3)CC2)cc1.
What is the InChIKey of 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The InChIKey is SXHADMWWDILJIB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-27-18-4-2-16(3-5-18)12-23-10-7-21(26,8-11-23)19-15-28-20(22-19)14-24-9-6-17(25)13-24/h2-5,15,17,25-26H,6-14H2,1H3/t17-/m1/s1.
What are the key properties of 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol has a molecular weight of 403.55 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 100643256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).