5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine

C29H40ClN7O — CID 24849929

IUPAC5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine
SMILESCCNc1nnc(-c2ccc(N3C[C@H](CC)N(C4CCN(Cc5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C29H40ClN7O/c1-5-24-19-36(27-12-11-26(32-21(27)4)28-33-34-29(38-28)31-6-2)20(3)17-37(24)25-13-15-35(16-14-25)18-22-7-9-23(30)10-8-22/h7-12,20,24-25H,5-6,13-19H2,1-4H3,(H,31,34)/t20-,24+/m1/s1
InChIKeyLPEXMMMBEZDGMB-YKSBVNFPSA-N
MW538.14 g/mol
LogP5.48
Rot. Bonds8

About 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine

5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine (PubChem CID 24849929) has the molecular formula C29H40ClN7O and a molecular weight of 538.14 g/mol. Its IUPAC name is 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine
PubChem CID24849929
Molecular FormulaC29H40ClN7O
Molecular Weight538.14 g/mol
Exact Mass537.30
IUPAC Name5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine
SMILESCCNc1nnc(-c2ccc(N3C[C@H](CC)N(C4CCN(Cc5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C29H40ClN7O/c1-5-24-19-36(27-12-11-26(32-21(27)4)28-33-34-29(38-28)31-6-2)20(3)17-37(24)25-13-15-35(16-14-25)18-22-7-9-23(30)10-8-22/h7-12,20,24-25H,5-6,13-19H2,1-4H3,(H,31,34)/t20-,24+/m1/s1
InChIKeyLPEXMMMBEZDGMB-YKSBVNFPSA-N
XLogP5.48
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.14
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine (CID 24849929) is 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine is CCNc1nnc(-c2ccc(N3C[C@H](CC)N(C4CCN(Cc5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1.
What is the InChIKey of 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine?
The InChIKey is LPEXMMMBEZDGMB-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H40ClN7O/c1-5-24-19-36(27-12-11-26(32-21(27)4)28-33-34-29(38-28)31-6-2)20(3)17-37(24)25-13-15-35(16-14-25)18-22-7-9-23(30)10-8-22/h7-12,20,24-25H,5-6,13-19H2,1-4H3,(H,31,34)/t20-,24+/m1/s1.
What are the key properties of 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine?
5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine has a molecular weight of 538.14 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methyl-2-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 24849929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).