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

C25H23FN4O2S2 — CID 25351299

IUPAC(2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)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)/t20-,22+/m0/s1
InChIKeyDDMWCWDVEIQWRE-RBBKRZOGSA-N
MW494.62 g/mol
LogP5.80
Rot. Bonds8

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

(2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 25351299) has the molecular formula C25H23FN4O2S2 and a molecular weight of 494.62 g/mol. Its IUPAC name is (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID25351299
Molecular FormulaC25H23FN4O2S2
Molecular Weight494.62 g/mol
Exact Mass494.12
IUPAC Name(2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)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)/t20-,22+/m0/s1
InChIKeyDDMWCWDVEIQWRE-RBBKRZOGSA-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

Analyze (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide with MolForge

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Related Compounds

(2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40794982
N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418677
1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2496966
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98408948
(2R)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98408947
N-(4-methylphenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27525037
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 16537595
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 24601790
N-(3,4-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537535
N-(1,3-benzodioxol-5-yl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4880582
(1S)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 39972637
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 25351299) is (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1.
What is the InChIKey of (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is DDMWCWDVEIQWRE-RBBKRZOGSA-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)/t20-,22+/m0/s1.
What are the key properties of (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
(2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-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 (2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 25351299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).