[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone

C23H25N3O2S — CID 58110293

IUPAC[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone
SMILESCC(O)c1ccc(Cc2nccc(-c3cc(C(=O)N4CCCCC4)cs3)n2)cc1
InChIInChI=1S/C23H25N3O2S/c1-16(27)18-7-5-17(6-8-18)13-22-24-10-9-20(25-22)21-14-19(15-29-21)23(28)26-11-3-2-4-12-26/h5-10,14-16,27H,2-4,11-13H2,1H3
InChIKeyLHQRBRYZCVCVMH-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.48
Rot. Bonds5

About [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone

[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone (PubChem CID 58110293) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone
PubChem CID58110293
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone
SMILESCC(O)c1ccc(Cc2nccc(-c3cc(C(=O)N4CCCCC4)cs3)n2)cc1
InChIInChI=1S/C23H25N3O2S/c1-16(27)18-7-5-17(6-8-18)13-22-24-10-9-20(25-22)21-14-19(15-29-21)23(28)26-11-3-2-4-12-26/h5-10,14-16,27H,2-4,11-13H2,1H3
InChIKeyLHQRBRYZCVCVMH-UHFFFAOYSA-N
XLogP4.48
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-(4-(5-(3-Hydroxy-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406614
(4-(4-(5-(4-Hydroxybutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406635
[4-[[4-[5-(Hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274394
US9969726, Example 80
CID 118577330
N-(2-hydroxyethyl)-1-[5-[4-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659889
(2-(3-{(3R,6R)-6-Methyl-1-[(2-pyrimidin-2-ylthiophen-3-yl)carbonyl]piperidin-3-yl}isothiazol-5-yl)propan-2-ol)
CID 121305856
2-(3-{(3R,6R)-6-Methyl-1-[(4-pyrimidin-2-ylthiophen-3-yl)carbonyl]piperidin-3-yl}isothiazol-5-yl)propan-2-ol
CID 121305888
2-(3-{(3R,6R)-6-Methyl-1-[(2-pyrimidin-2-ylphenyl)carbonyl]piperidin-3-yl}isothiazol-5-yl)propan-2-ol
CID 121305901
2-(3-Methylphenyl)-4-[1-(thiophene-2-carbonyl)piperidin-3-YL]pyrimidine
CID 53137609
4-[(3E)-2-oxo-5-phenyl-3-[(5-pyrimidin-5-ylthiophen-2-yl)methylidene]pyrrol-1-yl]benzoic acid
CID 172443851
5-[2-[3-(Trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 42624073
2-[2-(3-fluorophenyl)ethylamino]-6-[3-(hydroxymethyl)thiophen-2-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 57542269

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone (CID 58110293) is [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone is CC(O)c1ccc(Cc2nccc(-c3cc(C(=O)N4CCCCC4)cs3)n2)cc1.
What is the InChIKey of [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone?
The InChIKey is LHQRBRYZCVCVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16(27)18-7-5-17(6-8-18)13-22-24-10-9-20(25-22)21-14-19(15-29-21)23(28)26-11-3-2-4-12-26/h5-10,14-16,27H,2-4,11-13H2,1H3.
What are the key properties of [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone?
[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone has a molecular weight of 407.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58110293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).