N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide

C20H20FN3O2S — CID 53386881

IUPACN-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCc1cc(OC(C)C)cc(C)c1-c1csc(NC(=O)c2ccnc(F)c2)n1
InChIInChI=1S/C20H20FN3O2S/c1-11(2)26-15-7-12(3)18(13(4)8-15)16-10-27-20(23-16)24-19(25)14-5-6-22-17(21)9-14/h5-11H,1-4H3,(H,23,24,25)
InChIKeyCDHBKJPXCWNANW-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.00
Rot. Bonds5

About N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide

N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 53386881) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID53386881
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC NameN-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCc1cc(OC(C)C)cc(C)c1-c1csc(NC(=O)c2ccnc(F)c2)n1
InChIInChI=1S/C20H20FN3O2S/c1-11(2)26-15-7-12(3)18(13(4)8-15)16-10-27-20(23-16)24-19(25)14-5-6-22-17(21)9-14/h5-11H,1-4H3,(H,23,24,25)
InChIKeyCDHBKJPXCWNANW-UHFFFAOYSA-N
XLogP5.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide (CID 53386881) is N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide is Cc1cc(OC(C)C)cc(C)c1-c1csc(NC(=O)c2ccnc(F)c2)n1.
What is the InChIKey of N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is CDHBKJPXCWNANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-11(2)26-15-7-12(3)18(13(4)8-15)16-10-27-20(23-16)24-19(25)14-5-6-22-17(21)9-14/h5-11H,1-4H3,(H,23,24,25).
What are the key properties of N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide?
N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 53386881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).