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

C21H23N5O2S — CID 3054269

IUPAC2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(N/C(=N/C2CCCCC2)Nc2ncc(C(=O)O)s2)c2ccccc2n1
InChIInChI=1S/C21H23N5O2S/c1-13-11-17(15-9-5-6-10-16(15)23-13)25-20(24-14-7-3-2-4-8-14)26-21-22-12-18(29-21)19(27)28/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyIHRFVIBQQHXUFW-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.91
Rot. Bonds4

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

2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 3054269) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID3054269
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(N/C(=N/C2CCCCC2)Nc2ncc(C(=O)O)s2)c2ccccc2n1
InChIInChI=1S/C21H23N5O2S/c1-13-11-17(15-9-5-6-10-16(15)23-13)25-20(24-14-7-3-2-4-8-14)26-21-22-12-18(29-21)19(27)28/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyIHRFVIBQQHXUFW-UHFFFAOYSA-N
XLogP4.91
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid (CID 3054269) is 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid is Cc1cc(N/C(=N/C2CCCCC2)Nc2ncc(C(=O)O)s2)c2ccccc2n1.
What is the InChIKey of 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is IHRFVIBQQHXUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13-11-17(15-9-5-6-10-16(15)23-13)25-20(24-14-7-3-2-4-8-14)26-21-22-12-18(29-21)19(27)28/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,27,28)(H2,22,23,24,25,26).
What are the key properties of 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid?
2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 409.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 3054269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).