N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide

C21H22F3IN4O2S — CID 155449116

IUPACN-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
SMILESCOc1cc2nn(C3CCC(C(C)I)CC3)cc2cc1NC(=O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C21H22F3IN4O2S/c1-11(25)12-3-5-14(6-4-12)29-9-13-7-16(17(31-2)8-15(13)28-29)26-19(30)20-27-18(10-32-20)21(22,23)24/h7-12,14H,3-6H2,1-2H3,(H,26,30)
InChIKeyFASXEJLLBWXCPT-UHFFFAOYSA-N
MW578.40 g/mol
LogP6.33
Rot. Bonds5

About N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide

N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide (PubChem CID 155449116) has the molecular formula C21H22F3IN4O2S and a molecular weight of 578.40 g/mol. Its IUPAC name is N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
PubChem CID155449116
Molecular FormulaC21H22F3IN4O2S
Molecular Weight578.40 g/mol
Exact Mass578.05
IUPAC NameN-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
SMILESCOc1cc2nn(C3CCC(C(C)I)CC3)cc2cc1NC(=O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C21H22F3IN4O2S/c1-11(25)12-3-5-14(6-4-12)29-9-13-7-16(17(31-2)8-15(13)28-29)26-19(30)20-27-18(10-32-20)21(22,23)24/h7-12,14H,3-6H2,1-2H3,(H,26,30)
InChIKeyFASXEJLLBWXCPT-UHFFFAOYSA-N
XLogP6.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.40
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide 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 N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide (CID 155449116) is N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide is COc1cc2nn(C3CCC(C(C)I)CC3)cc2cc1NC(=O)c1nc(C(F)(F)F)cs1.
What is the InChIKey of N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is FASXEJLLBWXCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3IN4O2S/c1-11(25)12-3-5-14(6-4-12)29-9-13-7-16(17(31-2)8-15(13)28-29)26-19(30)20-27-18(10-32-20)21(22,23)24/h7-12,14H,3-6H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 578.40 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 155449116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).