4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole

C24H26FN5OS2 — CID 43041850

IUPAC4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1CSc1nnc(C(C)N2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN5OS2/c1-16(29-12-4-3-5-13-29)22-27-28-24(30(22)19-10-8-18(25)9-11-19)33-15-20-17(2)31-23(26-20)21-7-6-14-32-21/h6-11,14,16H,3-5,12-13,15H2,1-2H3
InChIKeyBAKQBWYEEQVBOZ-UHFFFAOYSA-N
MW483.64 g/mol
LogP6.27
Rot. Bonds7

About 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole

4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole (PubChem CID 43041850) has the molecular formula C24H26FN5OS2 and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
PubChem CID43041850
Molecular FormulaC24H26FN5OS2
Molecular Weight483.64 g/mol
Exact Mass483.16
IUPAC Name4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1CSc1nnc(C(C)N2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN5OS2/c1-16(29-12-4-3-5-13-29)22-27-28-24(30(22)19-10-8-18(25)9-11-19)33-15-20-17(2)31-23(26-20)21-7-6-14-32-21/h6-11,14,16H,3-5,12-13,15H2,1-2H3
InChIKeyBAKQBWYEEQVBOZ-UHFFFAOYSA-N
XLogP6.27
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 17486175
1-[(1S)-1-[4-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 8002335
4-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 24618690
1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 25375327
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 41271408
1-(3,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24593780
3-methyl-5-[[4-phenyl-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 25391976
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 40809703
4-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 18168214
1-(2,4-dihydroxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47003799

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole (CID 43041850) is 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole is Cc1oc(-c2cccs2)nc1CSc1nnc(C(C)N2CCCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is BAKQBWYEEQVBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5OS2/c1-16(29-12-4-3-5-13-29)22-27-28-24(30(22)19-10-8-18(25)9-11-19)33-15-20-17(2)31-23(26-20)21-7-6-14-32-21/h6-11,14,16H,3-5,12-13,15H2,1-2H3.
What are the key properties of 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 483.64 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 43041850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).