(3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C31H36N2O3S — CID 134134768

IUPAC(3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCN(C)CC3)c2)cc1
InChIInChI=1S/C31H36N2O3S/c1-3-5-28(19-31(34)35)27-8-10-30(11-9-27)36-22-25-7-4-6-24(18-25)20-33(21-26-14-17-37-23-26)29-12-15-32(2)16-13-29/h4,6-11,14,17-18,23,28-29H,12-13,15-16,19-22H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyKWPLTZTZAACJBZ-NDEPHWFRSA-N
MW516.71 g/mol
LogP6.01
Rot. Bonds11

About (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134134768) has the molecular formula C31H36N2O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134134768
Molecular FormulaC31H36N2O3S
Molecular Weight516.71 g/mol
Exact Mass516.24
IUPAC Name(3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCN(C)CC3)c2)cc1
InChIInChI=1S/C31H36N2O3S/c1-3-5-28(19-31(34)35)27-8-10-30(11-9-27)36-22-25-7-4-6-24(18-25)20-33(21-26-14-17-37-23-26)29-12-15-32(2)16-13-29/h4,6-11,14,17-18,23,28-29H,12-13,15-16,19-22H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyKWPLTZTZAACJBZ-NDEPHWFRSA-N
XLogP6.01
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[4-[[5-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 68194743
GPR40 Activator 1
CID 52936292
(3S)-3-[4-[[4-methyl-5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 68194465
(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134139282
(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134129919
(3S)-3-[4-[[3-[[2-methylpropyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134136015
(3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134136203
(3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134137203
(3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134137248
(S)-3-(4-((3-((Isopropyl(thiophen-3-ylmethyl)amino)methyl)benzyl)oxy)phenyl)hex-4-ynoic acid Calcium Salt
CID 134137873
(3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134137874
(3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134138359

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134134768) is (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCN(C)CC3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is KWPLTZTZAACJBZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36N2O3S/c1-3-5-28(19-31(34)35)27-8-10-30(11-9-27)36-22-25-7-4-6-24(18-25)20-33(21-26-14-17-37-23-26)29-12-15-32(2)16-13-29/h4,6-11,14,17-18,23,28-29H,12-13,15-16,19-22H2,1-2H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 516.71 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134134768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).