N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H30N6O4S2 — CID 16509517

IUPACN-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(=O)NC(N)=O)n2CC(C)C)c1
InChIInChI=1S/C20H30N6O4S2/c1-6-25(7-2)32(29,30)16-10-8-9-15(11-16)17-23-24-20(26(17)12-13(3)4)31-14(5)18(27)22-19(21)28/h8-11,13-14H,6-7,12H2,1-5H3,(H3,21,22,27,28)
InChIKeyGGVQMFXWWBQTFO-UHFFFAOYSA-N
MW482.63 g/mol
LogP2.31
Rot. Bonds10

About N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16509517) has the molecular formula C20H30N6O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16509517
Molecular FormulaC20H30N6O4S2
Molecular Weight482.63 g/mol
Exact Mass482.18
IUPAC NameN-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(=O)NC(N)=O)n2CC(C)C)c1
InChIInChI=1S/C20H30N6O4S2/c1-6-25(7-2)32(29,30)16-10-8-9-15(11-16)17-23-24-20(26(17)12-13(3)4)31-14(5)18(27)22-19(21)28/h8-11,13-14H,6-7,12H2,1-5H3,(H3,21,22,27,28)
InChIKeyGGVQMFXWWBQTFO-UHFFFAOYSA-N
XLogP2.31
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2125167
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 7650150
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509507
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 42122384
(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2413969
N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3601438
3-[5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 43023213
N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2338808
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 4657970

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16509517) is N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(=O)NC(N)=O)n2CC(C)C)c1.
What is the InChIKey of N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is GGVQMFXWWBQTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4S2/c1-6-25(7-2)32(29,30)16-10-8-9-15(11-16)17-23-24-20(26(17)12-13(3)4)31-14(5)18(27)22-19(21)28/h8-11,13-14H,6-7,12H2,1-5H3,(H3,21,22,27,28).
What are the key properties of N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 482.63 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16509517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).