5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide

C25H33ClN6O2 — CID 11997121

IUPAC5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H33ClN6O2/c1-4-20-15-31(24-17(3)29-22(13-28-24)23(27)33)16(2)14-32(20)21-9-11-30(12-10-21)25(34)18-5-7-19(26)8-6-18/h5-8,13,16,20-21H,4,9-12,14-15H2,1-3H3,(H2,27,33)/t16-,20+/m1/s1
InChIKeyCZVWXINUAUAKQS-UZLBHIALSA-N
MW485.03 g/mol
LogP3.13
Rot. Bonds5

About 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide

5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide (PubChem CID 11997121) has the molecular formula C25H33ClN6O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
PubChem CID11997121
Molecular FormulaC25H33ClN6O2
Molecular Weight485.03 g/mol
Exact Mass484.24
IUPAC Name5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H33ClN6O2/c1-4-20-15-31(24-17(3)29-22(13-28-24)23(27)33)16(2)14-32(20)21-9-11-30(12-10-21)25(34)18-5-7-19(26)8-6-18/h5-8,13,16,20-21H,4,9-12,14-15H2,1-3H3,(H2,27,33)/t16-,20+/m1/s1
InChIKeyCZVWXINUAUAKQS-UZLBHIALSA-N
XLogP3.13
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide (CID 11997121) is 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The InChIKey is CZVWXINUAUAKQS-UZLBHIALSA-N. The full InChI is InChI=1S/C25H33ClN6O2/c1-4-20-15-31(24-17(3)29-22(13-28-24)23(27)33)16(2)14-32(20)21-9-11-30(12-10-21)25(34)18-5-7-19(26)8-6-18/h5-8,13,16,20-21H,4,9-12,14-15H2,1-3H3,(H2,27,33)/t16-,20+/m1/s1.
What are the key properties of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide has a molecular weight of 485.03 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 11997121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).