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

C21H19FN4O2S — CID 97446667

IUPACN-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCN(C)CCNC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1
InChIInChI=1S/C21H19FN4O2S/c1-26(2)10-9-23-20(27)18-12-24-21(29-18)19-16-8-5-14(11-17(16)28-25-19)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)
InChIKeyOOUVZOMMXYIXSW-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.05
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 97446667) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID97446667
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCN(C)CCNC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1
InChIInChI=1S/C21H19FN4O2S/c1-26(2)10-9-23-20(27)18-12-24-21(29-18)19-16-8-5-14(11-17(16)28-25-19)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)
InChIKeyOOUVZOMMXYIXSW-UHFFFAOYSA-N
XLogP4.05
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-fluoro-1,2-benzoxazol-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 89626969
US11306078, Example 1.02
CID 141748967
4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide
CID 23644834
(3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1,3-thiazol-2-yl)piperazin-2-one
CID 76325268
N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97407388
N-[2-(dimethylamino)-2-oxoethyl]-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97407390
N-cyclopropyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446624
N-ethyl-N-methyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446643
N-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97526354
[4-(Dimethylamino)piperidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
CID 97446669
US20240216357, Example 204
CID 171743716
US20240216357, Example 210
CID 171743937

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide (CID 97446667) is N-[2-(dimethylamino)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]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide is CN(C)CCNC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is OOUVZOMMXYIXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-26(2)10-9-23-20(27)18-12-24-21(29-18)19-16-8-5-14(11-17(16)28-25-19)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?
N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).