(4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone

C25H29N5O2S — CID 2810234

IUPAC(4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone
SMILESO=C(c1cccc(CN2CCN(c3nc(-c4ccccc4)ns3)CC2)c1)N1CCC(O)CC1
InChIInChI=1S/C25H29N5O2S/c31-22-9-11-29(12-10-22)24(32)21-8-4-5-19(17-21)18-28-13-15-30(16-14-28)25-26-23(27-33-25)20-6-2-1-3-7-20/h1-8,17,22,31H,9-16,18H2
InChIKeyMXQNUEGNMIHJLT-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.12
Rot. Bonds5

About (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone

(4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 2810234) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone
PubChem CID2810234
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name(4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone
SMILESO=C(c1cccc(CN2CCN(c3nc(-c4ccccc4)ns3)CC2)c1)N1CCC(O)CC1
InChIInChI=1S/C25H29N5O2S/c31-22-9-11-29(12-10-22)24(32)21-8-4-5-19(17-21)18-28-13-15-30(16-14-28)25-26-23(27-33-25)20-6-2-1-3-7-20/h1-8,17,22,31H,9-16,18H2
InChIKeyMXQNUEGNMIHJLT-UHFFFAOYSA-N
XLogP3.12
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone (CID 2810234) is (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone is O=C(c1cccc(CN2CCN(c3nc(-c4ccccc4)ns3)CC2)c1)N1CCC(O)CC1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is MXQNUEGNMIHJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c31-22-9-11-29(12-10-22)24(32)21-8-4-5-19(17-21)18-28-13-15-30(16-14-28)25-26-23(27-33-25)20-6-2-1-3-7-20/h1-8,17,22,31H,9-16,18H2.
What are the key properties of (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone?
(4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 463.61 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 2810234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).