N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C32H33FN2OS — CID 4672709

IUPACN-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C32H33FN2OS/c1-22-23(2)37-32(34-31(36)27-11-7-4-8-12-27)29(22)30(26-13-15-28(33)16-14-26)35-19-17-25(18-20-35)21-24-9-5-3-6-10-24/h3-16,25,30H,17-21H2,1-2H3,(H,34,36)
InChIKeyXCEPNJIBHPDJMO-UHFFFAOYSA-N
MW512.69 g/mol
LogP7.80
Rot. Bonds7

About N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 4672709) has the molecular formula C32H33FN2OS and a molecular weight of 512.69 g/mol. Its IUPAC name is N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID4672709
Molecular FormulaC32H33FN2OS
Molecular Weight512.69 g/mol
Exact Mass512.23
IUPAC NameN-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C32H33FN2OS/c1-22-23(2)37-32(34-31(36)27-11-7-4-8-12-27)29(22)30(26-13-15-28(33)16-14-26)35-19-17-25(18-20-35)21-24-9-5-3-6-10-24/h3-16,25,30H,17-21H2,1-2H3,(H,34,36)
InChIKeyXCEPNJIBHPDJMO-UHFFFAOYSA-N
XLogP7.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 98160514
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 2061143
N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 4671767
N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672992
N-[3-[(3-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 5097694
N-[3-[(R)-(3-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061222
ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
CID 4128132
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416567
N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134
ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 1034337
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 42373623

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 4672709) is N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(C(c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)c1C.
What is the InChIKey of N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is XCEPNJIBHPDJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2OS/c1-22-23(2)37-32(34-31(36)27-11-7-4-8-12-27)29(22)30(26-13-15-28(33)16-14-26)35-19-17-25(18-20-35)21-24-9-5-3-6-10-24/h3-16,25,30H,17-21H2,1-2H3,(H,34,36).
What are the key properties of N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 512.69 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 4672709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).