N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide

C23H22FN5O2S — CID 67450764

IUPACN-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide
SMILESCc1nc(C(=O)CNCCNC(=O)c2nn(C)c3ccccc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H22FN5O2S/c1-14-27-21(22(32-14)15-7-9-16(24)10-8-15)19(30)13-25-11-12-26-23(31)20-17-5-3-4-6-18(17)29(2)28-20/h3-10,25H,11-13H2,1-2H3,(H,26,31)
InChIKeyRDTJGBZOJQAKNU-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.35
Rot. Bonds8

About N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide

N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide (PubChem CID 67450764) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide
PubChem CID67450764
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC NameN-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide
SMILESCc1nc(C(=O)CNCCNC(=O)c2nn(C)c3ccccc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H22FN5O2S/c1-14-27-21(22(32-14)15-7-9-16(24)10-8-15)19(30)13-25-11-12-26-23(31)20-17-5-3-4-6-18(17)29(2)28-20/h3-10,25H,11-13H2,1-2H3,(H,26,31)
InChIKeyRDTJGBZOJQAKNU-UHFFFAOYSA-N
XLogP3.35
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
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-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide?
The IUPAC name of N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide (CID 67450764) is N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide?
The canonical SMILES for N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide is Cc1nc(C(=O)CNCCNC(=O)c2nn(C)c3ccccc23)c(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide?
The InChIKey is RDTJGBZOJQAKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-14-27-21(22(32-14)15-7-9-16(24)10-8-15)19(30)13-25-11-12-26-23(31)20-17-5-3-4-6-18(17)29(2)28-20/h3-10,25H,11-13H2,1-2H3,(H,26,31).
What are the key properties of N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide?
N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-oxoethyl]amino]ethyl]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 67450764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).