5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide

C24H31ClN6O2 — CID 11997270

IUPAC5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H31ClN6O2/c1-3-19-15-30(23-16(2)28-21(14-27-23)22(26)32)12-13-31(19)20-8-10-29(11-9-20)24(33)17-4-6-18(25)7-5-17/h4-7,14,19-20H,3,8-13,15H2,1-2H3,(H2,26,32)/t19-/m0/s1
InChIKeyIYVRWLFNLXESLI-IBGZPJMESA-N
MW471.01 g/mol
LogP2.74
Rot. Bonds5

About 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide

5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide (PubChem CID 11997270) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
PubChem CID11997270
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H31ClN6O2/c1-3-19-15-30(23-16(2)28-21(14-27-23)22(26)32)12-13-31(19)20-8-10-29(11-9-20)24(33)17-4-6-18(25)7-5-17/h4-7,14,19-20H,3,8-13,15H2,1-2H3,(H2,26,32)/t19-/m0/s1
InChIKeyIYVRWLFNLXESLI-IBGZPJMESA-N
XLogP2.74
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide (CID 11997270) is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The InChIKey is IYVRWLFNLXESLI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-3-19-15-30(23-16(2)28-21(14-27-23)22(26)32)12-13-31(19)20-8-10-29(11-9-20)24(33)17-4-6-18(25)7-5-17/h4-7,14,19-20H,3,8-13,15H2,1-2H3,(H2,26,32)/t19-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide has a molecular weight of 471.01 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 11997270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).