N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C25H23FN4O2S2 — CID 4880523

IUPACN-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)C(Sc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C25H23FN4O2S2/c26-18-10-12-19(13-11-18)27-24(31)22(17-6-2-1-3-7-17)34-25-29-28-23(21-9-5-15-33-21)30(25)16-20-8-4-14-32-20/h1-3,5-7,9-13,15,20,22H,4,8,14,16H2,(H,27,31)
InChIKeyDDMWCWDVEIQWRE-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.80
Rot. Bonds8

About N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 4880523) has the molecular formula C25H23FN4O2S2 and a molecular weight of 494.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID4880523
Molecular FormulaC25H23FN4O2S2
Molecular Weight494.62 g/mol
Exact Mass494.12
IUPAC NameN-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)C(Sc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C25H23FN4O2S2/c26-18-10-12-19(13-11-18)27-24(31)22(17-6-2-1-3-7-17)34-25-29-28-23(21-9-5-15-33-21)30(25)16-20-8-4-14-32-20/h1-3,5-7,9-13,15,20,22H,4,8,14,16H2,(H,27,31)
InChIKeyDDMWCWDVEIQWRE-UHFFFAOYSA-N
XLogP5.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 4880523) is N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is O=C(Nc1ccc(F)cc1)C(Sc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is DDMWCWDVEIQWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S2/c26-18-10-12-19(13-11-18)27-24(31)22(17-6-2-1-3-7-17)34-25-29-28-23(21-9-5-15-33-21)30(25)16-20-8-4-14-32-20/h1-3,5-7,9-13,15,20,22H,4,8,14,16H2,(H,27,31).
What are the key properties of N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 494.62 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 4880523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).