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

C26H35Cl2N9O — CID 11996116

IUPAC5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(N(C)C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35Cl2N9O/c1-4-19-16-36(24-22(28)30-21(23(29)31-24)25-32-33-26(38-25)34(2)3)13-14-37(19)20-9-11-35(12-10-20)15-17-5-7-18(27)8-6-17/h5-8,19-20H,4,9-16H2,1-3H3,(H2,29,31)/t19-/m0/s1
InChIKeyPJIZYPKBASACTH-IBGZPJMESA-N
MW560.53 g/mol
LogP4.05
Rot. Bonds7

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

5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine (PubChem CID 11996116) has the molecular formula C26H35Cl2N9O and a molecular weight of 560.53 g/mol. Its IUPAC name is 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine
PubChem CID11996116
Molecular FormulaC26H35Cl2N9O
Molecular Weight560.53 g/mol
Exact Mass559.23
IUPAC Name5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(N(C)C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35Cl2N9O/c1-4-19-16-36(24-22(28)30-21(23(29)31-24)25-32-33-26(38-25)34(2)3)13-14-37(19)20-9-11-35(12-10-20)15-17-5-7-18(27)8-6-17/h5-8,19-20H,4,9-16H2,1-3H3,(H2,29,31)/t19-/m0/s1
InChIKeyPJIZYPKBASACTH-IBGZPJMESA-N
XLogP4.05
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine (CID 11996116) is 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine is CC[C@H]1CN(c2nc(N)c(-c3nnc(N(C)C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine?
The InChIKey is PJIZYPKBASACTH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35Cl2N9O/c1-4-19-16-36(24-22(28)30-21(23(29)31-24)25-32-33-26(38-25)34(2)3)13-14-37(19)20-9-11-35(12-10-20)15-17-5-7-18(27)8-6-17/h5-8,19-20H,4,9-16H2,1-3H3,(H2,29,31)/t19-/m0/s1.
What are the key properties of 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine?
5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine has a molecular weight of 560.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-N,N-dimethyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 11996116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).