2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide

C13H13F3IN3OS — CID 163766711

IUPAC2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide
SMILESCC1=CI=C(NC(=O)c2cnc(C(C)N)s2)C=C1C(F)(F)F
InChIInChI=1S/C13H13F3IN3OS/c1-6-4-17-10(3-8(6)13(14,15)16)20-11(21)9-5-19-12(22-9)7(2)18/h3-5,7H,18H2,1-2H3,(H,20,21)
InChIKeyMCXWWUQXSLUUHZ-UHFFFAOYSA-N
MW443.23 g/mol
LogP3.40
Rot. Bonds3

About 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide

2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 163766711) has the molecular formula C13H13F3IN3OS and a molecular weight of 443.23 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID163766711
Molecular FormulaC13H13F3IN3OS
Molecular Weight443.23 g/mol
Exact Mass442.98
IUPAC Name2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide
SMILESCC1=CI=C(NC(=O)c2cnc(C(C)N)s2)C=C1C(F)(F)F
InChIInChI=1S/C13H13F3IN3OS/c1-6-4-17-10(3-8(6)13(14,15)16)20-11(21)9-5-19-12(22-9)7(2)18/h3-5,7H,18H2,1-2H3,(H,20,21)
InChIKeyMCXWWUQXSLUUHZ-UHFFFAOYSA-N
XLogP3.40
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide (CID 163766711) is 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide is CC1=CI=C(NC(=O)c2cnc(C(C)N)s2)C=C1C(F)(F)F.
What is the InChIKey of 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is MCXWWUQXSLUUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3IN3OS/c1-6-4-17-10(3-8(6)13(14,15)16)20-11(21)9-5-19-12(22-9)7(2)18/h3-5,7H,18H2,1-2H3,(H,20,21).
What are the key properties of 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide?
2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 443.23 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-[5-methyl-4-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163766711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).