3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole

C23H29N5OS — CID 110278172

IUPAC3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC1CCCN(c2cc(SCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ncn2)C1
InChIInChI=1S/C23H29N5OS/c1-16-6-5-11-28(13-16)19-12-21(25-15-24-19)30-14-20-26-22(27-29-20)17-7-9-18(10-8-17)23(2,3)4/h7-10,12,15-16H,5-6,11,13-14H2,1-4H3
InChIKeyMITSCPPAXQJOMC-UHFFFAOYSA-N
MW423.59 g/mol
LogP5.35
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 110278172) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID110278172
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC1CCCN(c2cc(SCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ncn2)C1
InChIInChI=1S/C23H29N5OS/c1-16-6-5-11-28(13-16)19-12-21(25-15-24-19)30-14-20-26-22(27-29-20)17-7-9-18(10-8-17)23(2,3)4/h7-10,12,15-16H,5-6,11,13-14H2,1-4H3
InChIKeyMITSCPPAXQJOMC-UHFFFAOYSA-N
XLogP5.35
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918161
5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 95918652
3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918191
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 133465108
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine
CID 110278168
3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919484
1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
CID 110278160
3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918162
5-[(4-ethylpiperazin-1-yl)methyl]-3-[6-[(3R)-3-methylpiperidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
CID 95100346
3-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 53162684
N-(4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899128
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2743357

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 110278172) is 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole is CC1CCCN(c2cc(SCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ncn2)C1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is MITSCPPAXQJOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-16-6-5-11-28(13-16)19-12-21(25-15-24-19)30-14-20-26-22(27-29-20)17-7-9-18(10-8-17)23(2,3)4/h7-10,12,15-16H,5-6,11,13-14H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 423.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 110278172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).