diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol

C26H27N3OS — CID 4677347

IUPACdiphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1
InChIInChI=1S/C26H27N3OS/c30-26(21-8-3-1-4-9-21,22-10-5-2-6-11-22)23-13-17-28(18-14-23)20-24-12-7-16-29(24)25-27-15-19-31-25/h1-12,15-16,19,23,30H,13-14,17-18,20H2
InChIKeyXPSITNBINBGRSO-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.08
Rot. Bonds6

About diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol

diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol (PubChem CID 4677347) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Namediphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol
PubChem CID4677347
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Namediphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1
InChIInChI=1S/C26H27N3OS/c30-26(21-8-3-1-4-9-21,22-10-5-2-6-11-22)23-13-17-28(18-14-23)20-24-12-7-16-29(24)25-27-15-19-31-25/h1-12,15-16,19,23,30H,13-14,17-18,20H2
InChIKeyXPSITNBINBGRSO-UHFFFAOYSA-N
XLogP5.08
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol (CID 4677347) is diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol is OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1.
What is the InChIKey of diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is XPSITNBINBGRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c30-26(21-8-3-1-4-9-21,22-10-5-2-6-11-22)23-13-17-28(18-14-23)20-24-12-7-16-29(24)25-27-15-19-31-25/h1-12,15-16,19,23,30H,13-14,17-18,20H2.
What are the key properties of diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol?
diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 429.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 4677347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).