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

C18H23N5O2S2 — CID 48551615

IUPAC3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)CCc1nc(CSc2nnc(-c3ccco3)n2CCC(N)=O)cs1
InChIInChI=1S/C18H23N5O2S2/c1-12(2)5-6-16-20-13(10-26-16)11-27-18-22-21-17(14-4-3-9-25-14)23(18)8-7-15(19)24/h3-4,9-10,12H,5-8,11H2,1-2H3,(H2,19,24)
InChIKeyPQAJELCFJMSBKO-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.75
Rot. Bonds10

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

3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide (PubChem CID 48551615) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
PubChem CID48551615
Molecular FormulaC18H23N5O2S2
Molecular Weight405.55 g/mol
Exact Mass405.13
IUPAC Name3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)CCc1nc(CSc2nnc(-c3ccco3)n2CCC(N)=O)cs1
InChIInChI=1S/C18H23N5O2S2/c1-12(2)5-6-16-20-13(10-26-16)11-27-18-22-21-17(14-4-3-9-25-14)23(18)8-7-15(19)24/h3-4,9-10,12H,5-8,11H2,1-2H3,(H2,19,24)
InChIKeyPQAJELCFJMSBKO-UHFFFAOYSA-N
XLogP3.75
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.75
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
N-[4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31625624
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 24669632
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-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 36886446
3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 39537793
3-[3-(4,4-dimethylpentylsulfanyl)-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 100631910
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-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 39537798
N-[4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4823781
3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36884588
2-[4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 47942202

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide (CID 48551615) is 3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide is CC(C)CCc1nc(CSc2nnc(-c3ccco3)n2CCC(N)=O)cs1.
What is the InChIKey of 3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The InChIKey is PQAJELCFJMSBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-12(2)5-6-16-20-13(10-26-16)11-27-18-22-21-17(14-4-3-9-25-14)23(18)8-7-15(19)24/h3-4,9-10,12H,5-8,11H2,1-2H3,(H2,19,24).
What are the key properties of 3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
3-[3-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide has a molecular weight of 405.55 g/mol, XLogP of 3.75, 10 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-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 48551615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).