N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H26FN5O4S — CID 46827007

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c1
InChIInChI=1S/C23H26FN5O4S/c1-15(21(30)25-19-14-18(31-2)7-8-20(19)32-3)34-23-27-26-22(28-9-11-33-12-10-28)29(23)17-6-4-5-16(24)13-17/h4-8,13-15H,9-12H2,1-3H3,(H,25,30)
InChIKeyPYKWWNUUWYXKEM-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.38
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46827007) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46827007
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c1
InChIInChI=1S/C23H26FN5O4S/c1-15(21(30)25-19-14-18(31-2)7-8-20(19)32-3)34-23-27-26-22(28-9-11-33-12-10-28)29(23)17-6-4-5-16(24)13-17/h4-8,13-15H,9-12H2,1-3H3,(H,25,30)
InChIKeyPYKWWNUUWYXKEM-UHFFFAOYSA-N
XLogP3.38
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46827007) is N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(OC)c(NC(=O)C(C)Sc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PYKWWNUUWYXKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-15(21(30)25-19-14-18(31-2)7-8-20(19)32-3)34-23-27-26-22(28-9-11-33-12-10-28)29(23)17-6-4-5-16(24)13-17/h4-8,13-15H,9-12H2,1-3H3,(H,25,30).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 487.56 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46827007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).