N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide

C23H19F3N4O3S — CID 46175541

IUPACN-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1cccc2nc(-c3ccccc3C(F)(F)F)oc12
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)17-6-2-1-4-15(17)21-28-18-7-3-5-16(19(18)33-21)20(31)29-22-27-14(13-34-22)12-30-8-10-32-11-9-30/h1-7,13H,8-12H2,(H,27,29,31)
InChIKeyHJVOMEUVNDPEQS-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.05
Rot. Bonds5

About N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide

N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide (PubChem CID 46175541) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide
PubChem CID46175541
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC NameN-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1cccc2nc(-c3ccccc3C(F)(F)F)oc12
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)17-6-2-1-4-15(17)21-28-18-7-3-5-16(19(18)33-21)20(31)29-22-27-14(13-34-22)12-30-8-10-32-11-9-30/h1-7,13H,8-12H2,(H,27,29,31)
InChIKeyHJVOMEUVNDPEQS-UHFFFAOYSA-N
XLogP5.05
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

rac-((2S,3R)-2-((benzo[d]oxazol-2-ylamino)methyl)-3-methylpiperidin-1-yl)(2-methyl-5-phenylthiazol-4-yl)methanone
CID 70685888
1-(1,3-benzoxazol-2-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 2547835
[(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 70694257
[2-[(1,3-Benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 77914734
[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-propan-2-ylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 89739884
rac-((2S,3R)-2-((benzo[d]oxazol-2-ylamino)methyl)-3-methylpiperidin-1-yl)(5-(4-fluorophenyl)-2-methylthiazol-4-yl)methanone
CID 89748144
US9896452, Example 13
CID 89748237
[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 89748239
[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-ethylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 89748252
rac-cis-(2-((Benzo[d]oxazol-2-ylamino)methyl)-3-methylpiperidin-1-yl)(5-(4-fluorophenyl)-2-methylthiazol-4-yl)methanone
CID 117728051
2-{4-[5-(2-Fluorophenyl)-1,3-oxazole-4-carbonyl]piperazin-1-YL}-1,3-benzothiazole
CID 16672490
2-{4-[5-(3-Fluorophenyl)-1,3-oxazole-4-carbonyl]piperazin-1-YL}-1,3-benzothiazole
CID 16672491

Frequently Asked Questions

What is the IUPAC name of N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide (CID 46175541) is N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide is O=C(Nc1nc(CN2CCOCC2)cs1)c1cccc2nc(-c3ccccc3C(F)(F)F)oc12.
What is the InChIKey of N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide?
The InChIKey is HJVOMEUVNDPEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c24-23(25,26)17-6-2-1-4-15(17)21-28-18-7-3-5-16(19(18)33-21)20(31)29-22-27-14(13-34-22)12-30-8-10-32-11-9-30/h1-7,13H,8-12H2,(H,27,29,31).
What are the key properties of N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide?
N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide has a molecular weight of 488.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 46175541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).