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

C21H25N5O3S — CID 55530579

IUPAC2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NCC(C)c1ccccc1
InChIInChI=1S/C21H25N5O3S/c1-14(16-7-4-3-5-8-16)13-23-20(28)15(2)30-21-25-24-19(17-9-6-12-29-17)26(21)11-10-18(22)27/h3-9,12,14-15H,10-11,13H2,1-2H3,(H2,22,27)(H,23,28)
InChIKeyCMLLGBBFDKCJAD-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.81
Rot. Bonds10

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

2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide (PubChem CID 55530579) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
PubChem CID55530579
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NCC(C)c1ccccc1
InChIInChI=1S/C21H25N5O3S/c1-14(16-7-4-3-5-8-16)13-23-20(28)15(2)30-21-25-24-19(17-9-6-12-29-17)26(21)11-10-18(22)27/h3-9,12,14-15H,10-11,13H2,1-2H3,(H2,22,27)(H,23,28)
InChIKeyCMLLGBBFDKCJAD-UHFFFAOYSA-N
XLogP2.81
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 46670899
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 46530223
3-[3-(furan-2-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 55573182
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 51288440
(2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 30604436
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 51235467
3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 46517545
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112787024
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 78763193
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112779809
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 46687500
3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42939141

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
The IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide (CID 55530579) is 2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide.
What is the SMILES notation for 2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
The canonical SMILES for 2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide is CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NCC(C)c1ccccc1.
What is the InChIKey of 2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
The InChIKey is CMLLGBBFDKCJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14(16-7-4-3-5-8-16)13-23-20(28)15(2)30-21-25-24-19(17-9-6-12-29-17)26(21)11-10-18(22)27/h3-9,12,14-15H,10-11,13H2,1-2H3,(H2,22,27)(H,23,28).
What are the key properties of 2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide has a molecular weight of 427.53 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide is sourced from PubChem (CID 55530579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).