3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C22H27ClN6O2S — CID 24613525

IUPAC3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC1CCN(c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2CC2CCCO2)CC1
InChIInChI=1S/C22H27ClN6O2S/c1-15-8-10-28(11-9-15)21-25-26-22(29(21)13-18-3-2-12-30-18)32-14-19-24-20(27-31-19)16-4-6-17(23)7-5-16/h4-7,15,18H,2-3,8-14H2,1H3
InChIKeyKXEACNFQFOEQJV-UHFFFAOYSA-N
MW475.02 g/mol
LogP4.69
Rot. Bonds7

About 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 24613525) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID24613525
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC Name3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC1CCN(c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2CC2CCCO2)CC1
InChIInChI=1S/C22H27ClN6O2S/c1-15-8-10-28(11-9-15)21-25-26-22(29(21)13-18-3-2-12-30-18)32-14-19-24-20(27-31-19)16-4-6-17(23)7-5-16/h4-7,15,18H,2-3,8-14H2,1H3
InChIKeyKXEACNFQFOEQJV-UHFFFAOYSA-N
XLogP4.69
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 16586643
5-(4-chlorophenyl)-3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 42948980
7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55496964
5-methyl-3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 51929647
3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 124883391
2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46545042
5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 46812747
4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine
CID 42152697
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
3-(4-ethylphenyl)-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 17432566
5-(4-methylphenyl)-3-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24669478
2-(3-fluorophenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46593982

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 24613525) is 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CC1CCN(c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2CC2CCCO2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is KXEACNFQFOEQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-15-8-10-28(11-9-15)21-25-26-22(29(21)13-18-3-2-12-30-18)32-14-19-24-20(27-31-19)16-4-6-17(23)7-5-16/h4-7,15,18H,2-3,8-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 475.02 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24613525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).