1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone

C23H31N3O3S — CID 162966986

IUPAC1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESCOCC1CCCN1Cc1nc(C2(O)CCN(C(=O)Cc3ccccc3)CC2)cs1
InChIInChI=1S/C23H31N3O3S/c1-29-16-19-8-5-11-26(19)15-21-24-20(17-30-21)23(28)9-12-25(13-10-23)22(27)14-18-6-3-2-4-7-18/h2-4,6-7,17,19,28H,5,8-16H2,1H3
InChIKeyMDXQVVHMULEUOA-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.81
Rot. Bonds7

About 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone

1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone (PubChem CID 162966986) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone
PubChem CID162966986
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESCOCC1CCCN1Cc1nc(C2(O)CCN(C(=O)Cc3ccccc3)CC2)cs1
InChIInChI=1S/C23H31N3O3S/c1-29-16-19-8-5-11-26(19)15-21-24-20(17-30-21)23(28)9-12-25(13-10-23)22(27)14-18-6-3-2-4-7-18/h2-4,6-7,17,19,28H,5,8-16H2,1H3
InChIKeyMDXQVVHMULEUOA-UHFFFAOYSA-N
XLogP2.81
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone (CID 162966986) is 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone is COCC1CCCN1Cc1nc(C2(O)CCN(C(=O)Cc3ccccc3)CC2)cs1.
What is the InChIKey of 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is MDXQVVHMULEUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-29-16-19-8-5-11-26(19)15-21-24-20(17-30-21)23(28)9-12-25(13-10-23)22(27)14-18-6-3-2-4-7-18/h2-4,6-7,17,19,28H,5,8-16H2,1H3.
What are the key properties of 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone?
1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 429.59 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 162966986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).