N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide

C28H32N2O2S — CID 42435726

IUPACN-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide
SMILESCc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)c1C
InChIInChI=1S/C28H32N2O2S/c1-20-8-7-11-25(21(20)2)28(32)30-15-12-23(13-16-30)26(18-22-9-5-4-6-10-22)29(3)27(31)24-14-17-33-19-24/h4-11,14,17,19,23,26H,12-13,15-16,18H2,1-3H3/t26-/m0/s1
InChIKeyZZDZDXQKILFTKM-SANMLTNESA-N
MW460.64 g/mol
LogP5.60
Rot. Bonds6

About N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide

N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide (PubChem CID 42435726) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide
PubChem CID42435726
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC NameN-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide
SMILESCc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)c1C
InChIInChI=1S/C28H32N2O2S/c1-20-8-7-11-25(21(20)2)28(32)30-15-12-23(13-16-30)26(18-22-9-5-4-6-10-22)29(3)27(31)24-14-17-33-19-24/h4-11,14,17,19,23,26H,12-13,15-16,18H2,1-3H3/t26-/m0/s1
InChIKeyZZDZDXQKILFTKM-SANMLTNESA-N
XLogP5.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide with MolForge

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Related Compounds

N-methyl-N-[(1S)-2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl]thiophene-3-carboxamide
CID 25290635
N-methyl-N-[2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl]thiophene-3-carboxamide
CID 45233989
N-methyl-N-[(1S)-2-phenyl-1-[1-[(3S)-thiolan-3-yl]piperidin-4-yl]ethyl]thiophene-3-carboxamide
CID 26322292
N-methyl-N-[2-phenyl-1-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide
CID 45214659
N-methyl-N-[(1S)-2-phenyl-1-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]ethyl]thiophene-3-carboxamide
CID 42276524
N-methyl-N-[2-phenyl-1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]ethyl]pyridine-2-carboxamide
CID 45250903
N-[(1R)-1-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 26278267
N,1-dimethyl-N-[(1S)-1-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]-2-phenylethyl]pyrazole-3-carboxamide
CID 26322216
N-[2-(2-fluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45171491
N-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45185640
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 26281727
methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate
CID 42319511

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide (CID 42435726) is N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide is Cc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)c1C.
What is the InChIKey of N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide?
The InChIKey is ZZDZDXQKILFTKM-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-20-8-7-11-25(21(20)2)28(32)30-15-12-23(13-16-30)26(18-22-9-5-4-6-10-22)29(3)27(31)24-14-17-33-19-24/h4-11,14,17,19,23,26H,12-13,15-16,18H2,1-3H3/t26-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide?
N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide has a molecular weight of 460.64 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 42435726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).