N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide

C33H35N5O2 — CID 1026333

IUPACN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2)cn1
InChIInChI=1S/C33H35N5O2/c1-26-23-35-30(24-34-26)33(40)38(25-27-11-5-2-6-12-27)18-17-31(39)36-19-21-37(22-20-36)32(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,23-24,32H,17-22,25H2,1H3
InChIKeyUJFDEKOXRKGKLE-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.75
Rot. Bonds9

About N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide

N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide (PubChem CID 1026333) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide
PubChem CID1026333
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2)cn1
InChIInChI=1S/C33H35N5O2/c1-26-23-35-30(24-34-26)33(40)38(25-27-11-5-2-6-12-27)18-17-31(39)36-19-21-37(22-20-36)32(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,23-24,32H,17-22,25H2,1H3
InChIKeyUJFDEKOXRKGKLE-UHFFFAOYSA-N
XLogP4.75
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-methylpyrazine-2-carboxamide
CID 1026347
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-5-methylpyrazine-2-carboxamide
CID 1031758
N-benzyl-5-methyl-N-[3-(2-methylpropylamino)-3-oxopropyl]pyrazine-2-carboxamide
CID 4307801
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide
CID 42699481
N-benzyl-N-[3-(butylamino)-3-oxopropyl]-5-methylpyrazine-2-carboxamide
CID 4284505
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-methyl-N-propylpyrazine-2-carboxamide
CID 3533297
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-methyl-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 42783067
N-[3-(benzylamino)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 5204065
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 42699653
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide
CID 1026459
N-benzyl-N-[3-(3-methoxypropylamino)-3-oxopropyl]-5-methylpyrazine-2-carboxamide
CID 5178704
N-ethyl-5-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)pyrazine-2-carboxamide
CID 7397043

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide (CID 1026333) is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2)cn1.
What is the InChIKey of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide?
The InChIKey is UJFDEKOXRKGKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-26-23-35-30(24-34-26)33(40)38(25-27-11-5-2-6-12-27)18-17-31(39)36-19-21-37(22-20-36)32(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,23-24,32H,17-22,25H2,1H3.
What are the key properties of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide?
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 1026333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).