acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide

C31H36N2O2S — CID 142029125

IUPACacetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESC#C.C=Cc1ccc(C2CCN(CCCOc3cccc4sc(C(=O)N(C)C)cc34)CC2)cc1C=C
InChIInChI=1S/C29H34N2O2S.C2H2/c1-5-21-11-12-24(19-22(21)6-2)23-13-16-31(17-14-23)15-8-18-33-26-9-7-10-27-25(26)20-28(34-27)29(32)30(3)4;1-2/h5-7,9-12,19-20,23H,1-2,8,13-18H2,3-4H3;1-2H
InChIKeyPDPOHOYDYXMLQM-UHFFFAOYSA-N
MW500.71 g/mol
LogP6.79
Rot. Bonds9

About acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide

acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 142029125) has the molecular formula C31H36N2O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Nameacetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID142029125
Molecular FormulaC31H36N2O2S
Molecular Weight500.71 g/mol
Exact Mass500.25
IUPAC Nameacetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESC#C.C=Cc1ccc(C2CCN(CCCOc3cccc4sc(C(=O)N(C)C)cc34)CC2)cc1C=C
InChIInChI=1S/C29H34N2O2S.C2H2/c1-5-21-11-12-24(19-22(21)6-2)23-13-16-31(17-14-23)15-8-18-33-26-9-7-10-27-25(26)20-28(34-27)29(32)30(3)4;1-2/h5-7,9-12,19-20,23H,1-2,8,13-18H2,3-4H3;1-2H
InChIKeyPDPOHOYDYXMLQM-UHFFFAOYSA-N
XLogP6.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzothiophene-2-carboxamide
CID 142029182
3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 95812788
3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825746
acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine
CID 142029193
3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde
CID 166701436
2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 142029186
N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049496
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 22729214
4-[4-(3-methoxyphenyl)piperidin-1-yl]butanoic acid
CID 119135089
[5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
CID 142029139
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
(C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
CID 142029295

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 142029125) is acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide is C#C.C=Cc1ccc(C2CCN(CCCOc3cccc4sc(C(=O)N(C)C)cc34)CC2)cc1C=C.
What is the InChIKey of acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is PDPOHOYDYXMLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2S.C2H2/c1-5-21-11-12-24(19-22(21)6-2)23-13-16-31(17-14-23)15-8-18-33-26-9-7-10-27-25(26)20-28(34-27)29(32)30(3)4;1-2/h5-7,9-12,19-20,23H,1-2,8,13-18H2,3-4H3;1-2H.
What are the key properties of acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 500.71 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 142029125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).