N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide

C23H19F3N6O3S — CID 134422945

IUPACN-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
SMILESO=C(Cn1cc2cc(NC(=O)c3nc(C(F)(F)F)cs3)ccc2n1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C23H19F3N6O3S/c24-23(25,26)18-13-36-22(30-18)21(35)29-16-6-7-17-15(10-16)11-32(31-17)12-19(33)27-8-9-28-20(34)14-4-2-1-3-5-14/h1-7,10-11,13H,8-9,12H2,(H,27,33)(H,28,34)(H,29,35)
InChIKeyARDBCKQOFQHXCK-UHFFFAOYSA-N
MW516.51 g/mol
LogP3.31
Rot. Bonds8

About N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide

N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide (PubChem CID 134422945) has the molecular formula C23H19F3N6O3S and a molecular weight of 516.51 g/mol. Its IUPAC name is N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
PubChem CID134422945
Molecular FormulaC23H19F3N6O3S
Molecular Weight516.51 g/mol
Exact Mass516.12
IUPAC NameN-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
SMILESO=C(Cn1cc2cc(NC(=O)c3nc(C(F)(F)F)cs3)ccc2n1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C23H19F3N6O3S/c24-23(25,26)18-13-36-22(30-18)21(35)29-16-6-7-17-15(10-16)11-32(31-17)12-19(33)27-8-9-28-20(34)14-4-2-1-3-5-14/h1-7,10-11,13H,8-9,12H2,(H,27,33)(H,28,34)(H,29,35)
InChIKeyARDBCKQOFQHXCK-UHFFFAOYSA-N
XLogP3.31
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide (CID 134422945) is N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide is O=C(Cn1cc2cc(NC(=O)c3nc(C(F)(F)F)cs3)ccc2n1)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is ARDBCKQOFQHXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S/c24-23(25,26)18-13-36-22(30-18)21(35)29-16-6-7-17-15(10-16)11-32(31-17)12-19(33)27-8-9-28-20(34)14-4-2-1-3-5-14/h1-7,10-11,13H,8-9,12H2,(H,27,33)(H,28,34)(H,29,35).
What are the key properties of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 516.51 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 134422945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).