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

C25H33ClN6O2 — CID 57401270

IUPAC5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H33ClN6O2/c1-4-20-16-31(23-17(2)29-22(15-28-23)24(33)27-3)13-14-32(20)21-9-11-30(12-10-21)25(34)18-5-7-19(26)8-6-18/h5-8,15,20-21H,4,9-14,16H2,1-3H3,(H,27,33)/t20-/m0/s1
InChIKeyDTADWPYQDBKQQN-FQEVSTJZSA-N
MW485.03 g/mol
LogP3.00
Rot. Bonds5

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

5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide (PubChem CID 57401270) has the molecular formula C25H33ClN6O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide
PubChem CID57401270
Molecular FormulaC25H33ClN6O2
Molecular Weight485.03 g/mol
Exact Mass484.24
IUPAC Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H33ClN6O2/c1-4-20-16-31(23-17(2)29-22(15-28-23)24(33)27-3)13-14-32(20)21-9-11-30(12-10-21)25(34)18-5-7-19(26)8-6-18/h5-8,15,20-21H,4,9-14,16H2,1-3H3,(H,27,33)/t20-/m0/s1
InChIKeyDTADWPYQDBKQQN-FQEVSTJZSA-N
XLogP3.00
TPSA81.67 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 ≤ 53.00
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]-N,6-dimethylpyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide (CID 57401270) is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC)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]-N,6-dimethylpyrazine-2-carboxamide?
The InChIKey is DTADWPYQDBKQQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33ClN6O2/c1-4-20-16-31(23-17(2)29-22(15-28-23)24(33)27-3)13-14-32(20)21-9-11-30(12-10-21)25(34)18-5-7-19(26)8-6-18/h5-8,15,20-21H,4,9-14,16H2,1-3H3,(H,27,33)/t20-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide?
5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide has a molecular weight of 485.03 g/mol, XLogP of 3.00, 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]-N,6-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 57401270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).