N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide

C26H33FN4OS — CID 45204957

IUPACN-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
SMILESCCn1cc(CN2CCC(C(Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c(C)n1
InChIInChI=1S/C26H33FN4OS/c1-4-31-17-23(19(2)28-31)16-30-12-9-20(10-13-30)25(15-21-7-5-6-8-24(21)27)29(3)26(32)22-11-14-33-18-22/h5-8,11,14,17-18,20,25H,4,9-10,12-13,15-16H2,1-3H3
InChIKeyXLMNYBDCUWQGBV-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.01
Rot. Bonds8

About N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide

N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide (PubChem CID 45204957) has the molecular formula C26H33FN4OS and a molecular weight of 468.64 g/mol. Its IUPAC name is N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
PubChem CID45204957
Molecular FormulaC26H33FN4OS
Molecular Weight468.64 g/mol
Exact Mass468.24
IUPAC NameN-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
SMILESCCn1cc(CN2CCC(C(Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c(C)n1
InChIInChI=1S/C26H33FN4OS/c1-4-31-17-23(19(2)28-31)16-30-12-9-20(10-13-30)25(15-21-7-5-6-8-24(21)27)29(3)26(32)22-11-14-33-18-22/h5-8,11,14,17-18,20,25H,4,9-10,12-13,15-16H2,1-3H3
InChIKeyXLMNYBDCUWQGBV-UHFFFAOYSA-N
XLogP5.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-(2-fluorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42317575
N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45246837
N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 42429334
N-[(1R)-2-(2-fluorophenyl)-1-[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 26342286
N-[(1R)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42211628
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42211634
N-[2-(2-fluorophenyl)-1-[1-(oxolane-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45169122
N-[(1R)-2-(2-fluorophenyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
CID 26329882
N-[2-(2-fluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45171491
N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42331233
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-[2-(2-fluorophenyl)-1-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
CID 45200785

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide (CID 45204957) is N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide is CCn1cc(CN2CCC(C(Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c(C)n1.
What is the InChIKey of N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide?
The InChIKey is XLMNYBDCUWQGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4OS/c1-4-31-17-23(19(2)28-31)16-30-12-9-20(10-13-30)25(15-21-7-5-6-8-24(21)27)29(3)26(32)22-11-14-33-18-22/h5-8,11,14,17-18,20,25H,4,9-10,12-13,15-16H2,1-3H3.
What are the key properties of N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide?
N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 45204957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).