(4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone

C29H27N5O2S2 — CID 1199261

IUPAC(4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H27N5O2S2/c35-28(33-15-13-22(14-16-33)18-21-8-3-1-4-9-21)24-19-36-26(30-24)20-38-29-32-31-27(25-12-7-17-37-25)34(29)23-10-5-2-6-11-23/h1-12,17,19,22H,13-16,18,20H2
InChIKeyXHALZYFIVPHPMI-UHFFFAOYSA-N
MW541.70 g/mol
LogP6.37
Rot. Bonds8

About (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone

(4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 1199261) has the molecular formula C29H27N5O2S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
PubChem CID1199261
Molecular FormulaC29H27N5O2S2
Molecular Weight541.70 g/mol
Exact Mass541.16
IUPAC Name(4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H27N5O2S2/c35-28(33-15-13-22(14-16-33)18-21-8-3-1-4-9-21)24-19-36-26(30-24)20-38-29-32-31-27(25-12-7-17-37-25)34(29)23-10-5-2-6-11-23/h1-12,17,19,22H,13-16,18,20H2
InChIKeyXHALZYFIVPHPMI-UHFFFAOYSA-N
XLogP6.37
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199250
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid
CID 1198537
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23999129
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 1199277
[2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 1199309
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1198523
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 1199190
[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199776
1-[4-[2-[(4-benzylpiperidin-1-yl)methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46043550
[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 4001690

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone (CID 1199261) is (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone is O=C(c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is XHALZYFIVPHPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S2/c35-28(33-15-13-22(14-16-33)18-21-8-3-1-4-9-21)24-19-36-26(30-24)20-38-29-32-31-27(25-12-7-17-37-25)34(29)23-10-5-2-6-11-23/h1-12,17,19,22H,13-16,18,20H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 541.70 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 1199261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).