N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

C26H33FN2O3S — CID 42501730

IUPACN-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2scc3c2CCCC3)CC1
InChIInChI=1S/C26H33FN2O3S/c1-28(24(30)16-32-2)23(15-18-7-9-21(27)10-8-18)19-11-13-29(14-12-19)26(31)25-22-6-4-3-5-20(22)17-33-25/h7-10,17,19,23H,3-6,11-16H2,1-2H3/t23-/m0/s1
InChIKeyJEHVSWQXFUSSLY-QHCPKHFHSA-N
MW472.63 g/mol
LogP4.33
Rot. Bonds7

About N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (PubChem CID 42501730) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
PubChem CID42501730
Molecular FormulaC26H33FN2O3S
Molecular Weight472.63 g/mol
Exact Mass472.22
IUPAC NameN-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2scc3c2CCCC3)CC1
InChIInChI=1S/C26H33FN2O3S/c1-28(24(30)16-32-2)23(15-18-7-9-21(27)10-8-18)19-11-13-29(14-12-19)26(31)25-22-6-4-3-5-20(22)17-33-25/h7-10,17,19,23H,3-6,11-16H2,1-2H3/t23-/m0/s1
InChIKeyJEHVSWQXFUSSLY-QHCPKHFHSA-N
XLogP4.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenyl)-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45241996
N-[2-(4-fluorophenyl)-1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126465226
N-[2-(4-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45208572
N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45218007
N-[2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45179660
N-[(1S)-2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42460409
N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466137
N-[2-(4-fluorophenyl)-1-[1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126465534
N-[2-(4-fluorophenyl)-1-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466837
N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42451279
N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 45174135
N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 45250740

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (CID 42501730) is N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2scc3c2CCCC3)CC1.
What is the InChIKey of N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The InChIKey is JEHVSWQXFUSSLY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c1-28(24(30)16-32-2)23(15-18-7-9-21(27)10-8-18)19-11-13-29(14-12-19)26(31)25-22-6-4-3-5-20(22)17-33-25/h7-10,17,19,23H,3-6,11-16H2,1-2H3/t23-/m0/s1.
What are the key properties of N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide has a molecular weight of 472.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 42501730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).