ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate

C26H25FN6O4S — CID 1198632

IUPACethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2coc(CSc3nnc(-c4ccccc4)n3-c3ccccc3F)n2)CC1
InChIInChI=1S/C26H25FN6O4S/c1-2-36-26(35)32-14-12-31(13-15-32)24(34)20-16-37-22(28-20)17-38-25-30-29-23(18-8-4-3-5-9-18)33(25)21-11-7-6-10-19(21)27/h3-11,16H,2,12-15,17H2,1H3
InChIKeyMSTAWHZQYUQURC-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.27
Rot. Bonds7

About ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 1198632) has the molecular formula C26H25FN6O4S and a molecular weight of 536.59 g/mol. Its IUPAC name is ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID1198632
Molecular FormulaC26H25FN6O4S
Molecular Weight536.59 g/mol
Exact Mass536.16
IUPAC Nameethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2coc(CSc3nnc(-c4ccccc4)n3-c3ccccc3F)n2)CC1
InChIInChI=1S/C26H25FN6O4S/c1-2-36-26(35)32-14-12-31(13-15-32)24(34)20-16-37-22(28-20)17-38-25-30-29-23(18-8-4-3-5-9-18)33(25)21-11-7-6-10-19(21)27/h3-11,16H,2,12-15,17H2,1H3
InChIKeyMSTAWHZQYUQURC-UHFFFAOYSA-N
XLogP4.27
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199083
2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide
CID 3509717
[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199176
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199147
ethyl 4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazine-1-carboxylate
CID 46896218
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199105
ethyl 1-[2-[[5-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 4222299
ethyl 4-[2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 4517250
ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3447658
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
[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-[(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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate (CID 1198632) is ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2coc(CSc3nnc(-c4ccccc4)n3-c3ccccc3F)n2)CC1.
What is the InChIKey of ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is MSTAWHZQYUQURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O4S/c1-2-36-26(35)32-14-12-31(13-15-32)24(34)20-16-37-22(28-20)17-38-25-30-29-23(18-8-4-3-5-9-18)33(25)21-11-7-6-10-19(21)27/h3-11,16H,2,12-15,17H2,1H3.
What are the key properties of ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 536.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 1198632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).