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

C23H26N6O3S — CID 55540839

IUPAC2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(CCC(N)=O)n2Cc2ccco2)cc1
InChIInChI=1S/C23H26N6O3S/c1-16-6-8-18(9-7-16)28(13-4-12-24)22(31)17(2)33-23-27-26-21(11-10-20(25)30)29(23)15-19-5-3-14-32-19/h3,5-9,14,17H,4,10-11,13,15H2,1-2H3,(H2,25,30)
InChIKeyQNNQSCXUQIBLES-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.07
Rot. Bonds11

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

2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide (PubChem CID 55540839) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
PubChem CID55540839
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(CCC(N)=O)n2Cc2ccco2)cc1
InChIInChI=1S/C23H26N6O3S/c1-16-6-8-18(9-7-16)28(13-4-12-24)22(31)17(2)33-23-27-26-21(11-10-20(25)30)29(23)15-19-5-3-14-32-19/h3,5-9,14,17H,4,10-11,13,15H2,1-2H3,(H2,25,30)
InChIKeyQNNQSCXUQIBLES-UHFFFAOYSA-N
XLogP3.07
TPSA131.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
3-[4-(furan-2-ylmethyl)-5-[(1R)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52512859
ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 55541231
3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 42941068
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166
3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 95788549
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 42936208
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55562611
N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112782143
N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 55546658
3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046121

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The IUPAC name of 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) is 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide is Cc1ccc(N(CCC#N)C(=O)C(C)Sc2nnc(CCC(N)=O)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The InChIKey is QNNQSCXUQIBLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-16-6-8-18(9-7-16)28(13-4-12-24)22(31)17(2)33-23-27-26-21(11-10-20(25)30)29(23)15-19-5-3-14-32-19/h3,5-9,14,17H,4,10-11,13,15H2,1-2H3,(H2,25,30).
What are the key properties of 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide has a molecular weight of 466.57 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 55540839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).