(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

C27H35ClN8O2 — CID 58768069

IUPAC(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3nnc(NC)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35ClN8O2/c1-5-21-16-35(24-18(3)31-23(14-30-24)25-32-33-27(29-4)38-25)17(2)15-36(21)22-10-12-34(13-11-22)26(37)19-6-8-20(28)9-7-19/h6-9,14,17,21-22H,5,10-13,15-16H2,1-4H3,(H,29,33)/t17-,21+/m1/s1
InChIKeyFAYGVZCNVVTEKX-UTKZUKDTSA-N
MW539.08 g/mol
LogP4.12
Rot. Bonds6

About (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 58768069) has the molecular formula C27H35ClN8O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID58768069
Molecular FormulaC27H35ClN8O2
Molecular Weight539.08 g/mol
Exact Mass538.26
IUPAC Name(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3nnc(NC)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35ClN8O2/c1-5-21-16-35(24-18(3)31-23(14-30-24)25-32-33-27(29-4)38-25)17(2)15-36(21)22-10-12-34(13-11-22)26(37)19-6-8-20(28)9-7-19/h6-9,14,17,21-22H,5,10-13,15-16H2,1-4H3,(H,29,33)/t17-,21+/m1/s1
InChIKeyFAYGVZCNVVTEKX-UTKZUKDTSA-N
XLogP4.12
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]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,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (CID 58768069) is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is CC[C@H]1CN(c2ncc(-c3nnc(NC)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is FAYGVZCNVVTEKX-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H35ClN8O2/c1-5-21-16-35(24-18(3)31-23(14-30-24)25-32-33-27(29-4)38-25)17(2)15-36(21)22-10-12-34(13-11-22)26(37)19-6-8-20(28)9-7-19/h6-9,14,17,21-22H,5,10-13,15-16H2,1-4H3,(H,29,33)/t17-,21+/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 539.08 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-[5-(methylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 58768069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).