N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide

C28H35N3O2S — CID 45486096

IUPACN,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccs3)CC2)cc1
InChIInChI=1S/C28H35N3O2S/c1-3-30(4-2)28(33)22-10-12-23(13-11-22)31(25-7-5-8-26(32)21-25)24-14-17-29(18-15-24)19-16-27-9-6-20-34-27/h5-13,20-21,24,32H,3-4,14-19H2,1-2H3
InChIKeyBBKZREMGMNWSDD-UHFFFAOYSA-N
MW477.67 g/mol
LogP5.78
Rot. Bonds9

About N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide

N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide (PubChem CID 45486096) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide
PubChem CID45486096
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC NameN,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccs3)CC2)cc1
InChIInChI=1S/C28H35N3O2S/c1-3-30(4-2)28(33)22-10-12-23(13-11-22)31(25-7-5-8-26(32)21-25)24-14-17-29(18-15-24)19-16-27-9-6-20-34-27/h5-13,20-21,24,32H,3-4,14-19H2,1-2H3
InChIKeyBBKZREMGMNWSDD-UHFFFAOYSA-N
XLogP5.78
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide?
The IUPAC name of N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide (CID 45486096) is N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide.
What is the SMILES notation for N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide?
The canonical SMILES for N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide is CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccs3)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide?
The InChIKey is BBKZREMGMNWSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-3-30(4-2)28(33)22-10-12-23(13-11-22)31(25-7-5-8-26(32)21-25)24-14-17-29(18-15-24)19-16-27-9-6-20-34-27/h5-13,20-21,24,32H,3-4,14-19H2,1-2H3.
What are the key properties of N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide?
N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide has a molecular weight of 477.67 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-hydroxy-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]anilino)benzamide is sourced from PubChem (CID 45486096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).