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

C22H19FN4OS2 — CID 41141675

IUPAC(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCn1c(Cc2cccs2)nnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H19FN4OS2/c1-27-19(14-18-8-5-13-29-18)25-26-22(27)30-20(15-6-3-2-4-7-15)21(28)24-17-11-9-16(23)10-12-17/h2-13,20H,14H2,1H3,(H,24,28)/t20-/m0/s1
InChIKeyAQJKHZYSNASGDP-FQEVSTJZSA-N
MW438.55 g/mol
LogP5.08
Rot. Bonds7

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

(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 41141675) has the molecular formula C22H19FN4OS2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID41141675
Molecular FormulaC22H19FN4OS2
Molecular Weight438.55 g/mol
Exact Mass438.10
IUPAC Name(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCn1c(Cc2cccs2)nnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H19FN4OS2/c1-27-19(14-18-8-5-13-29-18)25-26-22(27)30-20(15-6-3-2-4-7-15)21(28)24-17-11-9-16(23)10-12-17/h2-13,20H,14H2,1H3,(H,24,28)/t20-/m0/s1
InChIKeyAQJKHZYSNASGDP-FQEVSTJZSA-N
XLogP5.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41253802
2-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454297
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
(2S)-N-(4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360180
(2S)-N-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7742421
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7824763
(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
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40862433
(2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41208897
(2R)-N-(2-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360202
N-(3-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742426
N-(4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 3998130

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 41141675) is (2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is Cn1c(Cc2cccs2)nnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is AQJKHZYSNASGDP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19FN4OS2/c1-27-19(14-18-8-5-13-29-18)25-26-22(27)30-20(15-6-3-2-4-7-15)21(28)24-17-11-9-16(23)10-12-17/h2-13,20H,14H2,1H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 438.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 41141675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).