1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one

C26H40N4O2 — CID 163615030

IUPAC1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one
SMILESCc1ccc(C2CCN(C(=O)C(Nc3nnc(CC(C)(C)C)o3)C(C)C)CC2(C)C)cc1
InChIInChI=1S/C26H40N4O2/c1-17(2)22(27-24-29-28-21(32-24)15-25(4,5)6)23(31)30-14-13-20(26(7,8)16-30)19-11-9-18(3)10-12-19/h9-12,17,20,22H,13-16H2,1-8H3,(H,27,29)
InChIKeyHJGFTFSQQNPNAI-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.45
Rot. Bonds6

About 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one

1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one (PubChem CID 163615030) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one
PubChem CID163615030
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one
SMILESCc1ccc(C2CCN(C(=O)C(Nc3nnc(CC(C)(C)C)o3)C(C)C)CC2(C)C)cc1
InChIInChI=1S/C26H40N4O2/c1-17(2)22(27-24-29-28-21(32-24)15-25(4,5)6)23(31)30-14-13-20(26(7,8)16-30)19-11-9-18(3)10-12-19/h9-12,17,20,22H,13-16H2,1-8H3,(H,27,29)
InChIKeyHJGFTFSQQNPNAI-UHFFFAOYSA-N
XLogP5.45
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide
CID 163450914
N-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1-methylimidazol-4-yl)acetamide
CID 163897166
1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 163862166
ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 163795191
1-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 70943368
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]formamide
CID 58457296
2-[2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid;methanol
CID 143524681
1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one
CID 143524720
N-[(2R)-1-[4-(4-fluorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 163752505
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide
CID 58457785
5,6-dichloro-N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,3,4,5-tetrahydropyridine-3-carboxamide
CID 58457617
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(propan-2-ylcarbamoylamino)propanamide
CID 143524895

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one?
The IUPAC name of 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one (CID 163615030) is 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one?
The canonical SMILES for 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one is Cc1ccc(C2CCN(C(=O)C(Nc3nnc(CC(C)(C)C)o3)C(C)C)CC2(C)C)cc1.
What is the InChIKey of 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one?
The InChIKey is HJGFTFSQQNPNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-17(2)22(27-24-29-28-21(32-24)15-25(4,5)6)23(31)30-14-13-20(26(7,8)16-30)19-11-9-18(3)10-12-19/h9-12,17,20,22H,13-16H2,1-8H3,(H,27,29).
What are the key properties of 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one?
1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one has a molecular weight of 440.63 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one is sourced from PubChem (CID 163615030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).