(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide

C26H29N5O3 — CID 129455052

IUPAC(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccnc1Nc1ccc(OC)cc1
InChIInChI=1S/C26H29N5O3/c1-27-25(32)23-18-30(17-19-7-4-3-5-8-19)15-16-31(23)26(33)22-9-6-14-28-24(22)29-20-10-12-21(34-2)13-11-20/h3-14,23H,15-18H2,1-2H3,(H,27,32)(H,28,29)/t23-/m0/s1
InChIKeyGZJSVKBKXOQGGC-QHCPKHFHSA-N
MW459.55 g/mol
LogP2.91
Rot. Bonds7

About (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide

(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide (PubChem CID 129455052) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide
PubChem CID129455052
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccnc1Nc1ccc(OC)cc1
InChIInChI=1S/C26H29N5O3/c1-27-25(32)23-18-30(17-19-7-4-3-5-8-19)15-16-31(23)26(33)22-9-6-14-28-24(22)29-20-10-12-21(34-2)13-11-20/h3-14,23H,15-18H2,1-2H3,(H,27,32)(H,28,29)/t23-/m0/s1
InChIKeyGZJSVKBKXOQGGC-QHCPKHFHSA-N
XLogP2.91
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-N-methyl-1-(pyridine-2-carbonyl)piperazine-2-carboxamide
CID 110086108
4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide
CID 110076313
4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide
CID 132779506
(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide
CID 95826161
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
(4-benzylpiperazin-1-yl)-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 29264109
(2S)-4-benzyl-1-(2-methoxybenzoyl)piperazine-2-carboxamide
CID 124952150
(2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide
CID 129459468
(3-anilinopyrrolidin-1-yl)-[2-(4-ethoxyanilino)-3-pyridinyl]methanone
CID 56533430
4-benzyl-N-[2-(dimethylamino)ethyl]-1-(3-methoxybenzoyl)piperazine-2-carboxamide
CID 24730622
(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide
CID 129458336
3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid
CID 110077157

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide (CID 129455052) is (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide is CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccnc1Nc1ccc(OC)cc1.
What is the InChIKey of (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide?
The InChIKey is GZJSVKBKXOQGGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-27-25(32)23-18-30(17-19-7-4-3-5-8-19)15-16-31(23)26(33)22-9-6-14-28-24(22)29-20-10-12-21(34-2)13-11-20/h3-14,23H,15-18H2,1-2H3,(H,27,32)(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide?
(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 129455052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).