3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C21H22N6O2S — CID 36983366

IUPAC3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(S[C@@H](C)c3nc(-c4ccco4)no3)nnc2N2CCCC2)cc1
InChIInChI=1S/C21H22N6O2S/c1-14-7-9-16(10-8-14)27-20(26-11-3-4-12-26)23-24-21(27)30-15(2)19-22-18(25-29-19)17-6-5-13-28-17/h5-10,13,15H,3-4,11-12H2,1-2H3/t15-/m0/s1
InChIKeyAKFHGHCAVKPORS-HNNXBMFYSA-N
MW422.51 g/mol
LogP4.67
Rot. Bonds6

About 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 36983366) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID36983366
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(S[C@@H](C)c3nc(-c4ccco4)no3)nnc2N2CCCC2)cc1
InChIInChI=1S/C21H22N6O2S/c1-14-7-9-16(10-8-14)27-20(26-11-3-4-12-26)23-24-21(27)30-15(2)19-22-18(25-29-19)17-6-5-13-28-17/h5-10,13,15H,3-4,11-12H2,1-2H3/t15-/m0/s1
InChIKeyAKFHGHCAVKPORS-HNNXBMFYSA-N
XLogP4.67
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(furan-2-yl)-5-[1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42955619
3-(furan-2-yl)-5-[(1R)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 36983365
3-tert-butyl-5-[(1R)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 31532144
4-[5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46531176
5-[(1R)-1-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35193100
4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 43062139
5-[(1R)-1-(1-tert-butyltetrazol-5-yl)sulfanylethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36983477
5-[(1S)-1-(1-ethyltetrazol-5-yl)sulfanylethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36983533
5-[(1R)-1-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36982527
4-[4-phenyl-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 42948053
4-[4-phenyl-5-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
CID 25332216
2-(furan-2-yl)-5-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 42886296

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 36983366) is 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is Cc1ccc(-n2c(S[C@@H](C)c3nc(-c4ccco4)no3)nnc2N2CCCC2)cc1.
What is the InChIKey of 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is AKFHGHCAVKPORS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-14-7-9-16(10-8-14)27-20(26-11-3-4-12-26)23-24-21(27)30-15(2)19-22-18(25-29-19)17-6-5-13-28-17/h5-10,13,15H,3-4,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 422.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 36983366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).