N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H19F3N4O5S — CID 155857096

IUPACN-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O3S.C2HF3O2/c1-23(2)8-7-20-18(24)12-5-6-15-13(10-12)17(22-26-15)14-11-25-19(21-14)16-4-3-9-27-16;3-2(4,5)1(6)7/h3-6,9-11H,7-8H2,1-2H3,(H,20,24);(H,6,7)
InChIKeyKUXAPNWGIMAMPX-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.14
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155857096) has the molecular formula C21H19F3N4O5S and a molecular weight of 496.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155857096
Molecular FormulaC21H19F3N4O5S
Molecular Weight496.47 g/mol
Exact Mass496.10
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O3S.C2HF3O2/c1-23(2)8-7-20-18(24)12-5-6-15-13(10-12)17(22-26-15)14-11-25-19(21-14)16-4-3-9-27-16;3-2(4,5)1(6)7/h3-6,9-11H,7-8H2,1-2H3,(H,20,24);(H,6,7)
InChIKeyKUXAPNWGIMAMPX-UHFFFAOYSA-N
XLogP4.14
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155843595
N-benzyl-3-(2-phenyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97446275
3-(2-methyl-1,3-oxazol-4-yl)-N-propyl-1,2-benzoxazole-5-carboxamide
CID 134075410
3-(2-phenyl-1,3-oxazol-4-yl)-N-(2-pyridin-2-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97443273
N-[2-(dimethylamino)ethyl]-3-phenyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 19616121
3-(2-phenyl-1,3-oxazol-4-yl)-N-(pyridin-3-ylmethyl)-1,2-benzoxazole-5-carboxamide
CID 97443263
N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361929
N-(2-hydroxyethyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361925
3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-N-(5-methyl-2-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155857530
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]-1,2-benzoxazole-5-carboxamide
CID 97446341
3-(2-methyl-1,3-thiazol-4-yl)-N-(2-pyridin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97446430
N-[(2,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
CID 97361857

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155857096) is N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KUXAPNWGIMAMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S.C2HF3O2/c1-23(2)8-7-20-18(24)12-5-6-15-13(10-12)17(22-26-15)14-11-25-19(21-14)16-4-3-9-27-16;3-2(4,5)1(6)7/h3-6,9-11H,7-8H2,1-2H3,(H,20,24);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).