2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide

C23H25FN4O3S — CID 41188169

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1
InChIInChI=1S/C23H25FN4O3S/c1-14(18-12-16(30-2)10-11-20(18)31-3)25-21(29)13-32-23-27-26-22(28(23)15-8-9-15)17-6-4-5-7-19(17)24/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,25,29)/t14-/m0/s1
InChIKeyNVLYQOISKQGTJR-AWEZNQCLSA-N
MW456.54 g/mol
LogP4.41
Rot. Bonds9

About 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide (PubChem CID 41188169) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
PubChem CID41188169
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1
InChIInChI=1S/C23H25FN4O3S/c1-14(18-12-16(30-2)10-11-20(18)31-3)25-21(29)13-32-23-27-26-22(28(23)15-8-9-15)17-6-4-5-7-19(17)24/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,25,29)/t14-/m0/s1
InChIKeyNVLYQOISKQGTJR-AWEZNQCLSA-N
XLogP4.41
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2398884
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 41137830
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16506982
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25362614
N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7637122
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9268137
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51207601
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3336658
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 133261844
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 46435817

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide (CID 41188169) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide is COc1ccc(OC)c([C@H](C)NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is NVLYQOISKQGTJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-14(18-12-16(30-2)10-11-20(18)31-3)25-21(29)13-32-23-27-26-22(28(23)15-8-9-15)17-6-4-5-7-19(17)24/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,25,29)/t14-/m0/s1.
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 456.54 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 41188169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).