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

C29H38ClN7O2 — CID 24849978

IUPAC(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2ccc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C29H38ClN7O2/c1-5-23-18-36(26-12-11-25(32-20(26)4)27-33-34-29(39-27)31-6-2)19(3)17-37(23)24-13-15-35(16-14-24)28(38)21-7-9-22(30)10-8-21/h7-12,19,23-24H,5-6,13-18H2,1-4H3,(H,31,34)/t19-,23+/m1/s1
InChIKeyQMENQYQEXRXEOU-XXBNENTESA-N
MW552.12 g/mol
LogP5.12
Rot. Bonds7

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

(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24849978) has the molecular formula C29H38ClN7O2 and a molecular weight of 552.12 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24849978
Molecular FormulaC29H38ClN7O2
Molecular Weight552.12 g/mol
Exact Mass551.28
IUPAC Name(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2ccc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C29H38ClN7O2/c1-5-23-18-36(26-12-11-25(32-20(26)4)27-33-34-29(39-27)31-6-2)19(3)17-37(23)24-13-15-35(16-14-24)28(38)21-7-9-22(30)10-8-21/h7-12,19,23-24H,5-6,13-18H2,1-4H3,(H,31,34)/t19-,23+/m1/s1
InChIKeyQMENQYQEXRXEOU-XXBNENTESA-N
XLogP5.12
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.12
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-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,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 24849978) is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2ccc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is QMENQYQEXRXEOU-XXBNENTESA-N. The full InChI is InChI=1S/C29H38ClN7O2/c1-5-23-18-36(26-12-11-25(32-20(26)4)27-33-34-29(39-27)31-6-2)19(3)17-37(23)24-13-15-35(16-14-24)28(38)21-7-9-22(30)10-8-21/h7-12,19,23-24H,5-6,13-18H2,1-4H3,(H,31,34)/t19-,23+/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 552.12 g/mol, XLogP of 5.12, 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,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24849978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).