N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C27H22N6O2S — CID 50809722

IUPACN-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(CSc2n[nH]c(-c3ccccc3)n2)no1)Nc1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C27H22N6O2S/c34-24(28-20-10-11-22-19(15-20)14-18-8-4-5-9-21(18)22)12-13-25-29-23(33-35-25)16-36-27-30-26(31-32-27)17-6-2-1-3-7-17/h1-11,15H,12-14,16H2,(H,28,34)(H,30,31,32)
InChIKeyGTZXXJRHFZZGGP-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.29
Rot. Bonds8

About N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50809722) has the molecular formula C27H22N6O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID50809722
Molecular FormulaC27H22N6O2S
Molecular Weight494.58 g/mol
Exact Mass494.15
IUPAC NameN-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(CSc2n[nH]c(-c3ccccc3)n2)no1)Nc1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C27H22N6O2S/c34-24(28-20-10-11-22-19(15-20)14-18-8-4-5-9-21(18)22)12-13-25-29-23(33-35-25)16-36-27-30-26(31-32-27)17-6-2-1-3-7-17/h1-11,15H,12-14,16H2,(H,28,34)(H,30,31,32)
InChIKeyGTZXXJRHFZZGGP-UHFFFAOYSA-N
XLogP5.29
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810023
N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809833
N-(3-chloro-2-methylphenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809968
N-(2,6-difluorophenyl)-3-[3-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50811765
N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809724
N-(2,3-dimethylphenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809708
N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812174
3-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,6-difluorophenyl)propanamide
CID 50809856
N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809830
N-(4-chloro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50811922
3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 71296636
N-(9H-fluoren-3-yl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9378406

Frequently Asked Questions

What is the IUPAC name of N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 50809722) is N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is O=C(CCc1nc(CSc2n[nH]c(-c3ccccc3)n2)no1)Nc1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is GTZXXJRHFZZGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2S/c34-24(28-20-10-11-22-19(15-20)14-18-8-4-5-9-21(18)22)12-13-25-29-23(33-35-25)16-36-27-30-26(31-32-27)17-6-2-1-3-7-17/h1-11,15H,12-14,16H2,(H,28,34)(H,30,31,32).
What are the key properties of N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 494.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50809722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).