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

C23H31FN2OS2 — CID 42211634

IUPACN-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
SMILESCSC[C@H](C)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1
InChIInChI=1S/C23H31FN2OS2/c1-17(15-28-3)26-11-8-18(9-12-26)22(14-19-6-4-5-7-21(19)24)25(2)23(27)20-10-13-29-16-20/h4-7,10,13,16-18,22H,8-9,11-12,14-15H2,1-3H3/t17-,22-/m0/s1
InChIKeyBDYQPEMPWZYIGN-JTSKRJEESA-N
MW434.65 g/mol
LogP5.03
Rot. Bonds8

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

N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide (PubChem CID 42211634) has the molecular formula C23H31FN2OS2 and a molecular weight of 434.65 g/mol. Its IUPAC name is N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
PubChem CID42211634
Molecular FormulaC23H31FN2OS2
Molecular Weight434.65 g/mol
Exact Mass434.19
IUPAC NameN-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
SMILESCSC[C@H](C)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1
InChIInChI=1S/C23H31FN2OS2/c1-17(15-28-3)26-11-8-18(9-12-26)22(14-19-6-4-5-7-21(19)24)25(2)23(27)20-10-13-29-16-20/h4-7,10,13,16-18,22H,8-9,11-12,14-15H2,1-3H3/t17-,22-/m0/s1
InChIKeyBDYQPEMPWZYIGN-JTSKRJEESA-N
XLogP5.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42211628
N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45246837
N-[2-(2-fluorophenyl)-1-[1-(oxolane-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45169122
N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 42429334
N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 45204957
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-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45171491
N-[(1R)-2-(2-fluorophenyl)-1-[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 26342286
N-[2-(2-fluorophenyl)-1-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
CID 45200785
N-[(1R)-2-(2-fluorophenyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
CID 26329882
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-[(3S)-thiolan-3-yl]piperidin-4-yl]ethyl]thiophene-3-carboxamide
CID 26322292

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide (CID 42211634) is N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide is CSC[C@H](C)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1.
What is the InChIKey of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide?
The InChIKey is BDYQPEMPWZYIGN-JTSKRJEESA-N. The full InChI is InChI=1S/C23H31FN2OS2/c1-17(15-28-3)26-11-8-18(9-12-26)22(14-19-6-4-5-7-21(19)24)25(2)23(27)20-10-13-29-16-20/h4-7,10,13,16-18,22H,8-9,11-12,14-15H2,1-3H3/t17-,22-/m0/s1.
What are the key properties of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide?
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide has a molecular weight of 434.65 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 42211634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).