hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide

C28H40N2O6S — CID 53340920

IUPAChexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C22H30N2O2S.C6H10O4/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-5(8)3-1-2-4-6(9)10/h4-10,17H,3,11-16,18H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeySKIULBCIQMPLCE-UHFFFAOYSA-N
MW532.70 g/mol
LogP4.93
Rot. Bonds13

About hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide

hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide (PubChem CID 53340920) has the molecular formula C28H40N2O6S and a molecular weight of 532.70 g/mol. Its IUPAC name is hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound Namehexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
PubChem CID53340920
Molecular FormulaC28H40N2O6S
Molecular Weight532.70 g/mol
Exact Mass532.26
IUPAC Namehexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C22H30N2O2S.C6H10O4/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-5(8)3-1-2-4-6(9)10/h4-10,17H,3,11-16,18H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeySKIULBCIQMPLCE-UHFFFAOYSA-N
XLogP4.93
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide (CID 53340920) is hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide?
The InChIKey is SKIULBCIQMPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S.C6H10O4/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-5(8)3-1-2-4-6(9)10/h4-10,17H,3,11-16,18H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide?
hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 532.70 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 53340920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).