propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C25H28ClN5O4S — CID 126203655

IUPACpropyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)ccc1Cl
InChIInChI=1S/C25H28ClN5O4S/c1-2-12-35-24(33)20-15-18(8-9-21(20)26)27-23(32)17-36-25-29-28-22(16-30-10-13-34-14-11-30)31(25)19-6-4-3-5-7-19/h3-9,15H,2,10-14,16-17H2,1H3,(H,27,32)
InChIKeyFGADAALLHLZISB-UHFFFAOYSA-N
MW530.05 g/mol
LogP4.05
Rot. Bonds10

About propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126203655) has the molecular formula C25H28ClN5O4S and a molecular weight of 530.05 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126203655
Molecular FormulaC25H28ClN5O4S
Molecular Weight530.05 g/mol
Exact Mass529.16
IUPAC Namepropyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)ccc1Cl
InChIInChI=1S/C25H28ClN5O4S/c1-2-12-35-24(33)20-15-18(8-9-21(20)26)27-23(32)17-36-25-29-28-22(16-30-10-13-34-14-11-30)31(25)19-6-4-3-5-7-19/h3-9,15H,2,10-14,16-17H2,1H3,(H,27,32)
InChIKeyFGADAALLHLZISB-UHFFFAOYSA-N
XLogP4.05
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-ethylphenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1211198
N-(2,4-dichlorophenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126215009
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500038
methyl 4-[[2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2238437
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2228774
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1289737
N-(3,4-dichlorophenyl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1088767
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4034541
N-[4-(1-adamantyl)phenyl]-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126211313
propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 126188597
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2993812
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2229588

Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126203655) is propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)ccc1Cl.
What is the InChIKey of propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is FGADAALLHLZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S/c1-2-12-35-24(33)20-15-18(8-9-21(20)26)27-23(32)17-36-25-29-28-22(16-30-10-13-34-14-11-30)31(25)19-6-4-3-5-7-19/h3-9,15H,2,10-14,16-17H2,1H3,(H,27,32).
What are the key properties of propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 530.05 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126203655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).