[1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone

C25H27NO3S — CID 75438578

IUPAC[1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone
SMILESCOc1cc(CN2CCC(C(=O)c3ccccc3)CC2)ccc1OCc1cccs1
InChIInChI=1S/C25H27NO3S/c1-28-24-16-19(9-10-23(24)29-18-22-8-5-15-30-22)17-26-13-11-21(12-14-26)25(27)20-6-3-2-4-7-20/h2-10,15-16,21H,11-14,17-18H2,1H3
InChIKeyJYCSGMKWNWEISJ-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.43
Rot. Bonds8

About [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone

[1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone (PubChem CID 75438578) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone
PubChem CID75438578
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name[1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone
SMILESCOc1cc(CN2CCC(C(=O)c3ccccc3)CC2)ccc1OCc1cccs1
InChIInChI=1S/C25H27NO3S/c1-28-24-16-19(9-10-23(24)29-18-22-8-5-15-30-22)17-26-13-11-21(12-14-26)25(27)20-6-3-2-4-7-20/h2-10,15-16,21H,11-14,17-18H2,1H3
InChIKeyJYCSGMKWNWEISJ-UHFFFAOYSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carbohydrazide
CID 54848264
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
2-(3,4-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16896261
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3914392
[1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 16605901
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
N-benzyl-N-(2-hydroxyethyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 2903593
[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 3435769
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]thiophene
CID 29272309
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 1375678
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-phenylmethanone
CID 134116002

Frequently Asked Questions

What is the IUPAC name of [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone (CID 75438578) is [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone is COc1cc(CN2CCC(C(=O)c3ccccc3)CC2)ccc1OCc1cccs1.
What is the InChIKey of [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is JYCSGMKWNWEISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-28-24-16-19(9-10-23(24)29-18-22-8-5-15-30-22)17-26-13-11-21(12-14-26)25(27)20-6-3-2-4-7-20/h2-10,15-16,21H,11-14,17-18H2,1H3.
What are the key properties of [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone?
[1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 421.56 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 75438578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).