(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone

C28H36ClN7O2 — CID 24849931

IUPAC(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2ccc(N3CCN(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C28H36ClN7O2/c1-4-22-18-35(25-11-10-24(31-19(25)3)26-32-33-28(38-26)30-5-2)16-17-36(22)23-12-14-34(15-13-23)27(37)20-6-8-21(29)9-7-20/h6-11,22-23H,4-5,12-18H2,1-3H3,(H,30,33)/t22-/m0/s1
InChIKeyLGOXWJONFNQNLA-QFIPXVFZSA-N
MW538.10 g/mol
LogP4.73
Rot. Bonds7

About (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24849931) has the molecular formula C28H36ClN7O2 and a molecular weight of 538.10 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24849931
Molecular FormulaC28H36ClN7O2
Molecular Weight538.10 g/mol
Exact Mass537.26
IUPAC Name(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2ccc(N3CCN(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C28H36ClN7O2/c1-4-22-18-35(25-11-10-24(31-19(25)3)26-32-33-28(38-26)30-5-2)16-17-36(22)23-12-14-34(15-13-23)27(37)20-6-8-21(29)9-7-20/h6-11,22-23H,4-5,12-18H2,1-3H3,(H,30,33)/t22-/m0/s1
InChIKeyLGOXWJONFNQNLA-QFIPXVFZSA-N
XLogP4.73
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.10
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 24849931) is (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2ccc(N3CCN(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is LGOXWJONFNQNLA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36ClN7O2/c1-4-22-18-35(25-11-10-24(31-19(25)3)26-32-33-28(38-26)30-5-2)16-17-36(22)23-12-14-34(15-13-23)27(37)20-6-8-21(29)9-7-20/h6-11,22-23H,4-5,12-18H2,1-3H3,(H,30,33)/t22-/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 538.10 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24849931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).