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

C26H35ClN6O2 — CID 57403020

IUPAC5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN6O2/c1-5-21-16-32(24-18(3)30-23(14-29-24)25(34)28-4)17(2)15-33(21)22-10-12-31(13-11-22)26(35)19-6-8-20(27)9-7-19/h6-9,14,17,21-22H,5,10-13,15-16H2,1-4H3,(H,28,34)/t17-,21+/m1/s1
InChIKeyMPPFZRPZWYMCCO-UTKZUKDTSA-N
MW499.06 g/mol
LogP3.39
Rot. Bonds5

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

5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide (PubChem CID 57403020) has the molecular formula C26H35ClN6O2 and a molecular weight of 499.06 g/mol. Its IUPAC name is 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide
PubChem CID57403020
Molecular FormulaC26H35ClN6O2
Molecular Weight499.06 g/mol
Exact Mass498.25
IUPAC Name5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN6O2/c1-5-21-16-32(24-18(3)30-23(14-29-24)25(34)28-4)17(2)15-33(21)22-10-12-31(13-11-22)26(35)19-6-8-20(27)9-7-19/h6-9,14,17,21-22H,5,10-13,15-16H2,1-4H3,(H,28,34)/t17-,21+/m1/s1
InChIKeyMPPFZRPZWYMCCO-UTKZUKDTSA-N
XLogP3.39
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 53.39
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]-N,6-dimethylpyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide (CID 57403020) is 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC)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]-N,6-dimethylpyrazine-2-carboxamide?
The InChIKey is MPPFZRPZWYMCCO-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H35ClN6O2/c1-5-21-16-32(24-18(3)30-23(14-29-24)25(34)28-4)17(2)15-33(21)22-10-12-31(13-11-22)26(35)19-6-8-20(27)9-7-19/h6-9,14,17,21-22H,5,10-13,15-16H2,1-4H3,(H,28,34)/t17-,21+/m1/s1.
What are the key properties of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide?
5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide has a molecular weight of 499.06 g/mol, XLogP of 3.39, 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]-N,6-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 57403020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).