3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

C25H25N5O3S — CID 42939141

IUPAC3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESCC(NC(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N5O3S/c1-17(18-9-11-20(12-10-18)19-6-3-2-4-7-19)27-23(32)16-34-25-29-28-24(21-8-5-15-33-21)30(25)14-13-22(26)31/h2-12,15,17H,13-14,16H2,1H3,(H2,26,31)(H,27,32)
InChIKeyLNUIUVHOVOEOKR-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.05
Rot. Bonds10

About 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 42939141) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
PubChem CID42939141
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESCC(NC(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N5O3S/c1-17(18-9-11-20(12-10-18)19-6-3-2-4-7-19)27-23(32)16-34-25-29-28-24(21-8-5-15-33-21)30(25)14-13-22(26)31/h2-12,15,17H,13-14,16H2,1H3,(H2,26,31)(H,27,32)
InChIKeyLNUIUVHOVOEOKR-UHFFFAOYSA-N
XLogP4.05
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(furan-2-yl)-5-[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42935997
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359504
2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 42935998
N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46670757
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 7637920
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416343
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028321
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 17415757
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 55530579
3-[3-(furan-2-yl)-5-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24630921

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (CID 42939141) is 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is CC(NC(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is LNUIUVHOVOEOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-17(18-9-11-20(12-10-18)19-6-3-2-4-7-19)27-23(32)16-34-25-29-28-24(21-8-5-15-33-21)30(25)14-13-22(26)31/h2-12,15,17H,13-14,16H2,1H3,(H2,26,31)(H,27,32).
What are the key properties of 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 475.57 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 42939141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).