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

C20H18ClN7O2S — CID 50811922

IUPACN-(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
SMILESCc1cc(Cl)ccc1NC(=O)CCc1nc(CSc2n[nH]c(-c3cccnc3)n2)no1
InChIInChI=1S/C20H18ClN7O2S/c1-12-9-14(21)4-5-15(12)23-17(29)6-7-18-24-16(28-30-18)11-31-20-25-19(26-27-20)13-3-2-8-22-10-13/h2-5,8-10H,6-7,11H2,1H3,(H,23,29)(H,25,26,27)
InChIKeyIYUJQNBRFSTPDN-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.08
Rot. Bonds8

About 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

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 (PubChem CID 50811922) has the molecular formula C20H18ClN7O2S and a molecular weight of 455.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID50811922
Molecular FormulaC20H18ClN7O2S
Molecular Weight455.93 g/mol
Exact Mass455.09
IUPAC NameN-(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
SMILESCc1cc(Cl)ccc1NC(=O)CCc1nc(CSc2n[nH]c(-c3cccnc3)n2)no1
InChIInChI=1S/C20H18ClN7O2S/c1-12-9-14(21)4-5-15(12)23-17(29)6-7-18-24-16(28-30-18)11-31-20-25-19(26-27-20)13-3-2-8-22-10-13/h2-5,8-10H,6-7,11H2,1H3,(H,23,29)(H,25,26,27)
InChIKeyIYUJQNBRFSTPDN-UHFFFAOYSA-N
XLogP4.08
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812019
N-(4-chloro-2-methylphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 53047544
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-(2,3-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-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809724
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-fluorophenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810023
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-(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-(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
N-(4-chloro-2-methylphenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22587116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)ccc1NC(=O)CCc1nc(CSc2n[nH]c(-c3cccnc3)n2)no1.
What is the InChIKey of 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?
The InChIKey is IYUJQNBRFSTPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O2S/c1-12-9-14(21)4-5-15(12)23-17(29)6-7-18-24-16(28-30-18)11-31-20-25-19(26-27-20)13-3-2-8-22-10-13/h2-5,8-10H,6-7,11H2,1H3,(H,23,29)(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 455.93 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50811922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).