2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C25H30FN5O2S — CID 1167894

IUPAC2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H30FN5O2S/c1-18(2)19-3-7-21(8-4-19)27-24(32)17-34-25-29-28-23(11-12-30-13-15-33-16-14-30)31(25)22-9-5-20(26)6-10-22/h3-10,18H,11-17H2,1-2H3,(H,27,32)
InChIKeyXRABEGQSGAGIGM-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.14
Rot. Bonds9

About 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 1167894) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID1167894
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC Name2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H30FN5O2S/c1-18(2)19-3-7-21(8-4-19)27-24(32)17-34-25-29-28-23(11-12-30-13-15-33-16-14-30)31(25)22-9-5-20(26)6-10-22/h3-10,18H,11-17H2,1-2H3,(H,27,32)
InChIKeyXRABEGQSGAGIGM-UHFFFAOYSA-N
XLogP4.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1167897
N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3385893
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1167905
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18774447
methyl 4-[[2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2238437
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4034541
N-(4-ethylphenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1211198
N-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7713576
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515692
N-(4-chlorophenyl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1088677
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1318375
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500038

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 1167894) is 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is XRABEGQSGAGIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-18(2)19-3-7-21(8-4-19)27-24(32)17-34-25-29-28-23(11-12-30-13-15-33-16-14-30)31(25)22-9-5-20(26)6-10-22/h3-10,18H,11-17H2,1-2H3,(H,27,32).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 483.61 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 1167894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).