2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol

C27H36Cl2N8O2 — CID 11996117

IUPAC2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C(C)(C)O)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H36Cl2N8O2/c1-4-19-16-36(24-22(29)31-21(23(30)32-24)25-33-34-26(39-25)27(2,3)38)13-14-37(19)20-9-11-35(12-10-20)15-17-5-7-18(28)8-6-17/h5-8,19-20,38H,4,9-16H2,1-3H3,(H2,30,32)/t19-/m0/s1
InChIKeyRGQIQFUWZFWCII-IBGZPJMESA-N
MW575.55 g/mol
LogP4.21
Rot. Bonds7

About 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol

2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol (PubChem CID 11996117) has the molecular formula C27H36Cl2N8O2 and a molecular weight of 575.55 g/mol. Its IUPAC name is 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol
PubChem CID11996117
Molecular FormulaC27H36Cl2N8O2
Molecular Weight575.55 g/mol
Exact Mass574.23
IUPAC Name2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C(C)(C)O)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H36Cl2N8O2/c1-4-19-16-36(24-22(29)31-21(23(30)32-24)25-33-34-26(39-25)27(2,3)38)13-14-37(19)20-9-11-35(12-10-20)15-17-5-7-18(28)8-6-17/h5-8,19-20,38H,4,9-16H2,1-3H3,(H2,30,32)/t19-/m0/s1
InChIKeyRGQIQFUWZFWCII-IBGZPJMESA-N
XLogP4.21
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol (CID 11996117) is 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol is CC[C@H]1CN(c2nc(N)c(-c3nnc(C(C)(C)O)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol?
The InChIKey is RGQIQFUWZFWCII-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36Cl2N8O2/c1-4-19-16-36(24-22(29)31-21(23(30)32-24)25-33-34-26(39-25)27(2,3)38)13-14-37(19)20-9-11-35(12-10-20)15-17-5-7-18(28)8-6-17/h5-8,19-20,38H,4,9-16H2,1-3H3,(H2,30,32)/t19-/m0/s1.
What are the key properties of 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol?
2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol has a molecular weight of 575.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-ol is sourced from PubChem (CID 11996117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).