N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide

C23H23FN4O2S — CID 97446675

IUPACN-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1
InChIInChI=1S/C23H23FN4O2S/c1-4-28(12-11-27(2)3)23(29)20-14-25-22(31-20)21-18-10-7-16(13-19(18)30-26-21)15-5-8-17(24)9-6-15/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyFDCDYTSSYQKXEF-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.78
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide

N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 97446675) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID97446675
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1
InChIInChI=1S/C23H23FN4O2S/c1-4-28(12-11-27(2)3)23(29)20-14-25-22(31-20)21-18-10-7-16(13-19(18)30-26-21)15-5-8-17(24)9-6-15/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyFDCDYTSSYQKXEF-UHFFFAOYSA-N
XLogP4.78
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide (CID 97446675) is N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide is CCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is FDCDYTSSYQKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-4-28(12-11-27(2)3)23(29)20-14-25-22(31-20)21-18-10-7-16(13-19(18)30-26-21)15-5-8-17(24)9-6-15/h5-10,13-14H,4,11-12H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).