2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

C23H21FN4OS2 — CID 41209121

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C23H21FN4OS2/c1-16-26-27-23(28(16)14-17-6-3-2-4-7-17)31-15-21(29)25-22(20-8-5-13-30-20)18-9-11-19(24)12-10-18/h2-13,22H,14-15H2,1H3,(H,25,29)/t22-/m1/s1
InChIKeySTOIXWKBDIWRHK-JOCHJYFZSA-N
MW452.58 g/mol
LogP4.83
Rot. Bonds8

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 41209121) has the molecular formula C23H21FN4OS2 and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID41209121
Molecular FormulaC23H21FN4OS2
Molecular Weight452.58 g/mol
Exact Mass452.11
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C23H21FN4OS2/c1-16-26-27-23(28(16)14-17-6-3-2-4-7-17)31-15-21(29)25-22(20-8-5-13-30-20)18-9-11-19(24)12-10-18/h2-13,22H,14-15H2,1H3,(H,25,29)/t22-/m1/s1
InChIKeySTOIXWKBDIWRHK-JOCHJYFZSA-N
XLogP4.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41209119
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40986235
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-pyridin-2-ylsulfanylacetamide
CID 9347590
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7442701
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8569723
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51329034
2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 42551163
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231123
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 35961760
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231124
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (CID 41209121) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is Cc1nnc(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is STOIXWKBDIWRHK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21FN4OS2/c1-16-26-27-23(28(16)14-17-6-3-2-4-7-17)31-15-21(29)25-22(20-8-5-13-30-20)18-9-11-19(24)12-10-18/h2-13,22H,14-15H2,1H3,(H,25,29)/t22-/m1/s1.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 452.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 41209121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).