[4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate

C22H28N2O3S — CID 14494470

IUPAC[4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate
SMILESCC(=O)OCC1(N(C(C)=O)c2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C22H28N2O3S/c1-18(25)24(20-7-4-3-5-8-20)22(17-27-19(2)26)11-14-23(15-12-22)13-10-21-9-6-16-28-21/h3-9,16H,10-15,17H2,1-2H3
InChIKeyGCOWOXFRYUGTSS-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.74
Rot. Bonds7

About [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate

[4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate (PubChem CID 14494470) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate
PubChem CID14494470
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name[4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate
SMILESCC(=O)OCC1(N(C(C)=O)c2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C22H28N2O3S/c1-18(25)24(20-7-4-3-5-8-20)22(17-27-19(2)26)11-14-23(15-12-22)13-10-21-9-6-16-28-21/h3-9,16H,10-15,17H2,1-2H3
InChIKeyGCOWOXFRYUGTSS-UHFFFAOYSA-N
XLogP3.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 62296
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CID 9946010
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CID 10229166
CID 10229166
CID 13653617
CID 13653617
CID 11495094
CID 11495094
CID 13653625
CID 13653625
CID 14494472
CID 14494472
CID 54586742
CID 54586742
CID 14494476
CID 14494476
CID 14494478
CID 14494478

Frequently Asked Questions

What is the IUPAC name of [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate?
The IUPAC name of [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate (CID 14494470) is [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate.
What is the SMILES notation for [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate?
The canonical SMILES for [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate is CC(=O)OCC1(N(C(C)=O)c2ccccc2)CCN(CCc2cccs2)CC1.
What is the InChIKey of [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate?
The InChIKey is GCOWOXFRYUGTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-18(25)24(20-7-4-3-5-8-20)22(17-27-19(2)26)11-14-23(15-12-22)13-10-21-9-6-16-28-21/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate?
[4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate has a molecular weight of 400.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-acetylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl acetate is sourced from PubChem (CID 14494470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).