ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate

C23H27N5O2S — CID 3054267

IUPACethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N/C(=N\C2CCCCC2)Nc2cc(C)nc3ccccc23)s1
InChIInChI=1S/C23H27N5O2S/c1-3-30-21(29)20-14-24-23(31-20)28-22(26-16-9-5-4-6-10-16)27-19-13-15(2)25-18-12-8-7-11-17(18)19/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyJFTBBXZSHOTYAG-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.39
Rot. Bonds5

About ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate

ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 3054267) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID3054267
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Nameethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N/C(=N\C2CCCCC2)Nc2cc(C)nc3ccccc23)s1
InChIInChI=1S/C23H27N5O2S/c1-3-30-21(29)20-14-24-23(31-20)28-22(26-16-9-5-4-6-10-16)27-19-13-15(2)25-18-12-8-7-11-17(18)19/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyJFTBBXZSHOTYAG-UHFFFAOYSA-N
XLogP5.39
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate (CID 3054267) is ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N/C(=N\C2CCCCC2)Nc2cc(C)nc3ccccc23)s1.
What is the InChIKey of ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JFTBBXZSHOTYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-3-30-21(29)20-14-24-23(31-20)28-22(26-16-9-5-4-6-10-16)27-19-13-15(2)25-18-12-8-7-11-17(18)19/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3054267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).