[4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone

C22H27N5O2S — CID 165426452

IUPAC[4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCOCCNc1nc(C2(c3ccccc3)CCN(C(=O)c3nccn3C)CC2)cs1
InChIInChI=1S/C22H27N5O2S/c1-26-14-10-23-19(26)20(28)27-12-8-22(9-13-27,17-6-4-3-5-7-17)18-16-30-21(25-18)24-11-15-29-2/h3-7,10,14,16H,8-9,11-13,15H2,1-2H3,(H,24,25)
InChIKeyLMEHRVFHWUXCGW-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.16
Rot. Bonds7

About [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone

[4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 165426452) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID165426452
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name[4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCOCCNc1nc(C2(c3ccccc3)CCN(C(=O)c3nccn3C)CC2)cs1
InChIInChI=1S/C22H27N5O2S/c1-26-14-10-23-19(26)20(28)27-12-8-22(9-13-27,17-6-4-3-5-7-17)18-16-30-21(25-18)24-11-15-29-2/h3-7,10,14,16H,8-9,11-13,15H2,1-2H3,(H,24,25)
InChIKeyLMEHRVFHWUXCGW-UHFFFAOYSA-N
XLogP3.16
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-3-imidazol-1-yl-2-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoate
CID 145962659
2-methylpropyl (2S)-3-imidazol-1-yl-2-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoate
CID 145962787
Tert-butyl 4-(4-fluorophenyl)-3-[2-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 69632335
4-acetamido-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylimidazole-2-carboxamide
CID 87095009
4-amino-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylimidazole-2-carboxamide
CID 87095187
2-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methylamino]-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]acetamide
CID 156040535
N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide
CID 169109108
N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide
CID 169109197
Ethyl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate
CID 3691747
N-[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylimidazol-4-yl]-2-methoxyacetamide
CID 52105566
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55794264
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56410518

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone (CID 165426452) is [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone is COCCNc1nc(C2(c3ccccc3)CCN(C(=O)c3nccn3C)CC2)cs1.
What is the InChIKey of [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is LMEHRVFHWUXCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-26-14-10-23-19(26)20(28)27-12-8-22(9-13-27,17-6-4-3-5-7-17)18-16-30-21(25-18)24-11-15-29-2/h3-7,10,14,16H,8-9,11-13,15H2,1-2H3,(H,24,25).
What are the key properties of [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
[4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 425.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 165426452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).