[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine

C50H61Cl5N16O4 — CID 161154263

IUPAC[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCNCC1.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C25H30Cl2N8O2.C18H27ClN8O.C7H4Cl2O/c1-3-18-14-34(23-21(27)29-20(22(28)30-23)24-32-31-15(2)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)16-4-6-17(26)7-5-16;1-3-12-10-26(8-9-27(12)13-4-6-21-7-5-13)17-15(19)22-14(16(20)23-17)18-25-24-11(2)28-18;8-6-3-1-5(2-4-6)7(9)10/h4-7,18-19H,3,8-14H2,1-2H3,(H2,28,30);12-13,21H,3-10H2,1-2H3,(H2,20,23);1-4H/t18-;12-;/m00./s1
InChIKeyUPBXUNXEGILHMB-WLEOJCQLSA-N
MW1127.41 g/mol
LogP8.37
Rot. Bonds10

About [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine

[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine (PubChem CID 161154263) has the molecular formula C50H61Cl5N16O4 and a molecular weight of 1127.41 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine.

Molecular Properties

Compound Name[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
PubChem CID161154263
Molecular FormulaC50H61Cl5N16O4
Molecular Weight1127.41 g/mol
Exact Mass1124.35
IUPAC Name[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCNCC1.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C25H30Cl2N8O2.C18H27ClN8O.C7H4Cl2O/c1-3-18-14-34(23-21(27)29-20(22(28)30-23)24-32-31-15(2)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)16-4-6-17(26)7-5-16;1-3-12-10-26(8-9-27(12)13-4-6-21-7-5-13)17-15(19)22-14(16(20)23-17)18-25-24-11(2)28-18;8-6-3-1-5(2-4-6)7(9)10/h4-7,18-19H,3,8-14H2,1-2H3,(H2,28,30);12-13,21H,3-10H2,1-2H3,(H2,20,23);1-4H/t18-;12-;/m00./s1
InChIKeyUPBXUNXEGILHMB-WLEOJCQLSA-N
XLogP8.37
TPSA243.81 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.41
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The IUPAC name of [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine (CID 161154263) is [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine.
What is the SMILES notation for [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The canonical SMILES for [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine is CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCNCC1.O=C(Cl)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The InChIKey is UPBXUNXEGILHMB-WLEOJCQLSA-N. The full InChI is InChI=1S/C25H30Cl2N8O2.C18H27ClN8O.C7H4Cl2O/c1-3-18-14-34(23-21(27)29-20(22(28)30-23)24-32-31-15(2)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)16-4-6-17(26)7-5-16;1-3-12-10-26(8-9-27(12)13-4-6-21-7-5-13)17-15(19)22-14(16(20)23-17)18-25-24-11(2)28-18;8-6-3-1-5(2-4-6)7(9)10/h4-7,18-19H,3,8-14H2,1-2H3,(H2,28,30);12-13,21H,3-10H2,1-2H3,(H2,20,23);1-4H/t18-;12-;/m00./s1.
What are the key properties of [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine has a molecular weight of 1127.41 g/mol, XLogP of 8.37, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;4-chlorobenzoyl chloride;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine is sourced from PubChem (CID 161154263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).