ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

C24H27N7O2S — CID 59690345

IUPACethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(/C(=N/c3cccc4ncccc34)NC#N)C(C(C)C)C2)s1
InChIInChI=1S/C24H27N7O2S/c1-4-33-22(32)21-13-27-24(34-21)30-11-12-31(20(14-30)16(2)3)23(28-15-25)29-19-9-5-8-18-17(19)7-6-10-26-18/h5-10,13,16,20H,4,11-12,14H2,1-3H3,(H,28,29)
InChIKeyCHBHVDBFGXOHNR-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 59690345) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID59690345
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC Nameethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(/C(=N/c3cccc4ncccc34)NC#N)C(C(C)C)C2)s1
InChIInChI=1S/C24H27N7O2S/c1-4-33-22(32)21-13-27-24(34-21)30-11-12-31(20(14-30)16(2)3)23(28-15-25)29-19-9-5-8-18-17(19)7-6-10-26-18/h5-10,13,16,20H,4,11-12,14H2,1-3H3,(H,28,29)
InChIKeyCHBHVDBFGXOHNR-UHFFFAOYSA-N
XLogP3.77
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 59689651
4-(6-chloro-2-pyridinyl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690036
(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689780
4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689714
4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690292
N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690211
N-cyano-4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690135
(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689576
N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690044
(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 118496075
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
CID 72715463
4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 59690345) is ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CCN(/C(=N/c3cccc4ncccc34)NC#N)C(C(C)C)C2)s1.
What is the InChIKey of ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is CHBHVDBFGXOHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-4-33-22(32)21-13-27-24(34-21)30-11-12-31(20(14-30)16(2)3)23(28-15-25)29-19-9-5-8-18-17(19)7-6-10-26-18/h5-10,13,16,20H,4,11-12,14H2,1-3H3,(H,28,29).
What are the key properties of ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59690345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).