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

C21H25N5O2S — CID 3054336

IUPACethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N/C(=N\C(C)(C)C)Nc2cc(C)nc3ccccc23)s1
InChIInChI=1S/C21H25N5O2S/c1-6-28-18(27)17-12-22-20(29-17)25-19(26-21(3,4)5)24-16-11-13(2)23-15-10-8-7-9-14(15)16/h7-12H,6H2,1-5H3,(H2,22,23,24,25,26)
InChIKeyHVMCFGHCUTYEAH-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.85
Rot. Bonds4

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

ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 3054336) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID3054336
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Nameethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N/C(=N\C(C)(C)C)Nc2cc(C)nc3ccccc23)s1
InChIInChI=1S/C21H25N5O2S/c1-6-28-18(27)17-12-22-20(29-17)25-19(26-21(3,4)5)24-16-11-13(2)23-15-10-8-7-9-14(15)16/h7-12H,6H2,1-5H3,(H2,22,23,24,25,26)
InChIKeyHVMCFGHCUTYEAH-UHFFFAOYSA-N
XLogP4.85
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.85
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'}

Analyze ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate (CID 3054336) is ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N/C(=N\C(C)(C)C)Nc2cc(C)nc3ccccc23)s1.
What is the InChIKey of ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is HVMCFGHCUTYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-6-28-18(27)17-12-22-20(29-17)25-19(26-21(3,4)5)24-16-11-13(2)23-15-10-8-7-9-14(15)16/h7-12H,6H2,1-5H3,(H2,22,23,24,25,26).
What are the key properties of ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[N'-tert-butyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3054336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).