N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H30ClN5O4S2 — CID 3895178

IUPACN-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30ClN5O4S2/c1-18(2)16-31-24(20-4-3-5-22(14-20)37(33,34)30-10-12-35-13-11-30)28-29-25(31)36-17-23(32)27-15-19-6-8-21(26)9-7-19/h3-9,14,18H,10-13,15-17H2,1-2H3,(H,27,32)
InChIKeyFWJBQHUHXWCBCA-UHFFFAOYSA-N
MW564.13 g/mol
LogP3.68
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3895178) has the molecular formula C25H30ClN5O4S2 and a molecular weight of 564.13 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3895178
Molecular FormulaC25H30ClN5O4S2
Molecular Weight564.13 g/mol
Exact Mass563.14
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30ClN5O4S2/c1-18(2)16-31-24(20-4-3-5-22(14-20)37(33,34)30-10-12-35-13-11-30)28-29-25(31)36-17-23(32)27-15-19-6-8-21(26)9-7-19/h3-9,14,18H,10-13,15-17H2,1-2H3,(H,27,32)
InChIKeyFWJBQHUHXWCBCA-UHFFFAOYSA-N
XLogP3.68
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.13
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(3-methyl-piperidin-1-yl)-ethanone
CID 644853
2-{4-Benzyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 650379
N-cyclopentyl-2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetamide
CID 655412
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2396192
4-[3-[5-[(4-Methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2485314
2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2997827
N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3506063
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4031513
2-[[4-(2-Methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2434445
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-piperidin-1-yl-ethanone
CID 650773
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methyl-piperidin-1-yl)-ethanone
CID 654840
2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2115438

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3895178) is N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FWJBQHUHXWCBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S2/c1-18(2)16-31-24(20-4-3-5-22(14-20)37(33,34)30-10-12-35-13-11-30)28-29-25(31)36-17-23(32)27-15-19-6-8-21(26)9-7-19/h3-9,14,18H,10-13,15-17H2,1-2H3,(H,27,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 564.13 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3895178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).