1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

C26H27NO3S — CID 4785791

IUPAC1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C26H27NO3S/c28-23(24-12-7-19-31-24)13-14-25(29)27-17-15-22(16-18-27)26(30,20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,19,22,30H,13-18H2
InChIKeyPTNKFZBKTIJHOJ-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.89
Rot. Bonds7

About 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 4785791) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID4785791
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C26H27NO3S/c28-23(24-12-7-19-31-24)13-14-25(29)27-17-15-22(16-18-27)26(30,20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,19,22,30H,13-18H2
InChIKeyPTNKFZBKTIJHOJ-UHFFFAOYSA-N
XLogP4.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 4785791) is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1cccs1.
What is the InChIKey of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is PTNKFZBKTIJHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c28-23(24-12-7-19-31-24)13-14-25(29)27-17-15-22(16-18-27)26(30,20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,19,22,30H,13-18H2.
What are the key properties of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 433.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 4785791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).