2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide

C22H24N6O2S2 — CID 55541235

IUPAC2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(-c3cccs3)n2CCC(N)=O)cc1
InChIInChI=1S/C22H24N6O2S2/c1-15-6-8-17(9-7-15)27(12-4-11-23)21(30)16(2)32-22-26-25-20(18-5-3-14-31-18)28(22)13-10-19(24)29/h3,5-9,14,16H,4,10,12-13H2,1-2H3,(H2,24,29)
InChIKeyLAFCCAUNJSGPDT-UHFFFAOYSA-N
MW468.61 g/mol
LogP3.62
Rot. Bonds10

About 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide

2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide (PubChem CID 55541235) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
PubChem CID55541235
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC Name2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(-c3cccs3)n2CCC(N)=O)cc1
InChIInChI=1S/C22H24N6O2S2/c1-15-6-8-17(9-7-15)27(12-4-11-23)21(30)16(2)32-22-26-25-20(18-5-3-14-31-18)28(22)13-10-19(24)29/h3,5-9,14,16H,4,10,12-13H2,1-2H3,(H2,24,29)
InChIKeyLAFCCAUNJSGPDT-UHFFFAOYSA-N
XLogP3.62
TPSA117.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4817689
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55540839
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46510786
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide
CID 55540840
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
(2S)-N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7812820
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 134037752
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 55540841
N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55562611
3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 35500579
3-[3-[(3,5-dimethylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166838
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 41189981

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide (CID 55541235) is 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide is Cc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(-c3cccs3)n2CCC(N)=O)cc1.
What is the InChIKey of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The InChIKey is LAFCCAUNJSGPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-15-6-8-17(9-7-15)27(12-4-11-23)21(30)16(2)32-22-26-25-20(18-5-3-14-31-18)28(22)13-10-19(24)29/h3,5-9,14,16H,4,10,12-13H2,1-2H3,(H2,24,29).
What are the key properties of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide has a molecular weight of 468.61 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 55541235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).