2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide

C25H28N6O4S2 — CID 2403740

IUPAC2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
SMILESCC[C@@H](C)n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H28N6O4S2/c1-3-18(2)31-24(20-5-4-6-22(15-20)37(33,34)30-11-13-35-14-12-30)28-29-25(31)36-17-23(32)27-21-9-7-19(16-26)8-10-21/h4-10,15,18H,3,11-14,17H2,1-2H3,(H,27,32)/t18-/m1/s1
InChIKeyNCVFFHDPSNSSRR-GOSISDBHSA-N
MW540.67 g/mol
LogP3.54
Rot. Bonds9

About 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide

2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide (PubChem CID 2403740) has the molecular formula C25H28N6O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
PubChem CID2403740
Molecular FormulaC25H28N6O4S2
Molecular Weight540.67 g/mol
Exact Mass540.16
IUPAC Name2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
SMILESCC[C@@H](C)n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H28N6O4S2/c1-3-18(2)31-24(20-5-4-6-22(15-20)37(33,34)30-11-13-35-14-12-30)28-29-25(31)36-17-23(32)27-21-9-7-19(16-26)8-10-21/h4-10,15,18H,3,11-14,17H2,1-2H3,(H,27,32)/t18-/m1/s1
InChIKeyNCVFFHDPSNSSRR-GOSISDBHSA-N
XLogP3.54
TPSA130.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide with MolForge

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Related Compounds

4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 98420247
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 4166084
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 4657970
(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 98420261
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2561639
methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 98420254
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490
4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2112964
N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98413485
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2366857

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
The IUPAC name of 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide (CID 2403740) is 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide is CC[C@@H](C)n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
The InChIKey is NCVFFHDPSNSSRR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N6O4S2/c1-3-18(2)31-24(20-5-4-6-22(15-20)37(33,34)30-11-13-35-14-12-30)28-29-25(31)36-17-23(32)27-21-9-7-19(16-26)8-10-21/h4-10,15,18H,3,11-14,17H2,1-2H3,(H,27,32)/t18-/m1/s1.
What are the key properties of 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide has a molecular weight of 540.67 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide is sourced from PubChem (CID 2403740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).