(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

C27H28N6O3 — CID 92863490

IUPAC(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3cn4ccccc4n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H28N6O3/c1-20-10-11-23(24(17-20)33(35)36)29-27(34)26(21-7-3-2-4-8-21)31-15-13-30(14-16-31)18-22-19-32-12-6-5-9-25(32)28-22/h2-12,17,19,26H,13-16,18H2,1H3,(H,29,34)/t26-/m0/s1
InChIKeyWGLQAPOQUDKSJT-SANMLTNESA-N
MW484.56 g/mol
LogP4.05
Rot. Bonds7

About (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (PubChem CID 92863490) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
PubChem CID92863490
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3cn4ccccc4n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H28N6O3/c1-20-10-11-23(24(17-20)33(35)36)29-27(34)26(21-7-3-2-4-8-21)31-15-13-30(14-16-31)18-22-19-32-12-6-5-9-25(32)28-22/h2-12,17,19,26H,13-16,18H2,1H3,(H,29,34)/t26-/m0/s1
InChIKeyWGLQAPOQUDKSJT-SANMLTNESA-N
XLogP4.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 27158920
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 46800952
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 55544142
2-[[4-(1-phenylethyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 134011284
2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 18101778
methyl (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]propanoate
CID 94393972
2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 18101780
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55470848
2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 134011385
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(2-nitrophenyl)urea
CID 31686010
4-(imidazo[1,2-a]pyridin-2-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 17407046
2-[[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 24528669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (CID 92863490) is (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3cn4ccccc4n3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The InChIKey is WGLQAPOQUDKSJT-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N6O3/c1-20-10-11-23(24(17-20)33(35)36)29-27(34)26(21-7-3-2-4-8-21)31-15-13-30(14-16-31)18-22-19-32-12-6-5-9-25(32)28-22/h2-12,17,19,26H,13-16,18H2,1H3,(H,29,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide has a molecular weight of 484.56 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 92863490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).