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

C24H30Cl2N8O — CID 11996722

IUPAC5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnco3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30Cl2N8O/c1-2-18-14-33(23-21(26)29-20(22(27)30-23)24-31-28-15-35-24)11-12-34(18)19-7-9-32(10-8-19)13-16-3-5-17(25)6-4-16/h3-6,15,18-19H,2,7-14H2,1H3,(H2,27,30)/t18-/m0/s1
InChIKeyPGVPAJGJNWPYEO-SFHVURJKSA-N
MW517.47 g/mol
LogP3.98
Rot. Bonds6

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

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine (PubChem CID 11996722) has the molecular formula C24H30Cl2N8O and a molecular weight of 517.47 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine
PubChem CID11996722
Molecular FormulaC24H30Cl2N8O
Molecular Weight517.47 g/mol
Exact Mass516.19
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnco3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30Cl2N8O/c1-2-18-14-33(23-21(26)29-20(22(27)30-23)24-31-28-15-35-24)11-12-34(18)19-7-9-32(10-8-19)13-16-3-5-17(25)6-4-16/h3-6,15,18-19H,2,7-14H2,1H3,(H2,27,30)/t18-/m0/s1
InChIKeyPGVPAJGJNWPYEO-SFHVURJKSA-N
XLogP3.98
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine (CID 11996722) is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine is CC[C@H]1CN(c2nc(N)c(-c3nnco3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The InChIKey is PGVPAJGJNWPYEO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30Cl2N8O/c1-2-18-14-33(23-21(26)29-20(22(27)30-23)24-31-28-15-35-24)11-12-34(18)19-7-9-32(10-8-19)13-16-3-5-17(25)6-4-16/h3-6,15,18-19H,2,7-14H2,1H3,(H2,27,30)/t18-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine has a molecular weight of 517.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-amine is sourced from PubChem (CID 11996722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).