N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide

C31H36N2OS — CID 10206324

IUPACN,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2cccs2)c2ccccc2)cc1
InChIInChI=1S/C31H36N2OS/c1-3-32(4-2)31(34)25-14-12-24(13-15-25)30(23-9-6-5-7-10-23)26-21-27-16-17-28(22-26)33(27)19-18-29-11-8-20-35-29/h5-15,20,27-28H,3-4,16-19,21-22H2,1-2H3
InChIKeyCODNVHULVBDCJR-UHFFFAOYSA-N
MW484.71 g/mol
LogP6.90
Rot. Bonds8

About N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide

N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (PubChem CID 10206324) has the molecular formula C31H36N2OS and a molecular weight of 484.71 g/mol. Its IUPAC name is N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
PubChem CID10206324
Molecular FormulaC31H36N2OS
Molecular Weight484.71 g/mol
Exact Mass484.25
IUPAC NameN,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2cccs2)c2ccccc2)cc1
InChIInChI=1S/C31H36N2OS/c1-3-32(4-2)31(34)25-14-12-24(13-15-25)30(23-9-6-5-7-10-23)26-21-27-16-17-28(22-26)33(27)19-18-29-11-8-20-35-29/h5-15,20,27-28H,3-4,16-19,21-22H2,1-2H3
InChIKeyCODNVHULVBDCJR-UHFFFAOYSA-N
XLogP6.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]-(2-thienyl)methanone
CID 489822
4-Benzylpiperazinyl 2-thienyl ketone
CID 757483
N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(2-thienyl)phenyl]ethane-1,2-dione
CID 44191363
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(3-thienyl)phenyl]ethane-1,2-dione
CID 44191532
N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44214766
N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-3-yl-benzamide
CID 44214767
N-((R)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-3-yl-benzamide
CID 44394590
N-((R)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44394636
4-[5-[[benzylsulfonyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 89665061

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (CID 10206324) is N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2cccs2)c2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The InChIKey is CODNVHULVBDCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2OS/c1-3-32(4-2)31(34)25-14-12-24(13-15-25)30(23-9-6-5-7-10-23)26-21-27-16-17-28(22-26)33(27)19-18-29-11-8-20-35-29/h5-15,20,27-28H,3-4,16-19,21-22H2,1-2H3.
What are the key properties of N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide has a molecular weight of 484.71 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[phenyl-[8-(2-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is sourced from PubChem (CID 10206324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).