3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide

C20H19N5O3S — CID 24669632

IUPAC3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3CCC(N)=O)co2)cc1
InChIInChI=1S/C20H19N5O3S/c1-13-4-6-14(7-5-13)19-22-15(11-28-19)12-29-20-24-23-18(16-3-2-10-27-16)25(20)9-8-17(21)26/h2-7,10-11H,8-9,12H2,1H3,(H2,21,26)
InChIKeyPRPSOCPCEMRFAF-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.67
Rot. Bonds8

About 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide

3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide (PubChem CID 24669632) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
PubChem CID24669632
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3CCC(N)=O)co2)cc1
InChIInChI=1S/C20H19N5O3S/c1-13-4-6-14(7-5-13)19-22-15(11-28-19)12-29-20-24-23-18(16-3-2-10-27-16)25(20)9-8-17(21)26/h2-7,10-11H,8-9,12H2,1H3,(H2,21,26)
InChIKeyPRPSOCPCEMRFAF-UHFFFAOYSA-N
XLogP3.67
TPSA112.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 33224314
3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 39537798
3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 39537793
3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 48551615
3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 36886446
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269817
3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42939141
3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 33356125
3-[3-(4,4-dimethylpentylsulfanyl)-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 100631910
3-[3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33224351
3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36884588
3-[3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 24630926

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide (CID 24669632) is 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3CCC(N)=O)co2)cc1.
What is the InChIKey of 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The InChIKey is PRPSOCPCEMRFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13-4-6-14(7-5-13)19-22-15(11-28-19)12-29-20-24-23-18(16-3-2-10-27-16)25(20)9-8-17(21)26/h2-7,10-11H,8-9,12H2,1H3,(H2,21,26).
What are the key properties of 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide has a molecular weight of 409.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24669632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).