5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide

C17H10BrF6N3O2S — CID 87974283

IUPAC5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide
SMILESNc1onc(-c2ccc(Br)s2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10BrF6N3O2S/c18-11-2-1-10(30-11)13-12(14(25)29-27-13)15(28)26-6-7-3-8(16(19,20)21)5-9(4-7)17(22,23)24/h1-5H,6,25H2,(H,26,28)
InChIKeyRXDPCFULJAOUIK-UHFFFAOYSA-N
MW514.25 g/mol
LogP5.72
Rot. Bonds4

About 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide

5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide (PubChem CID 87974283) has the molecular formula C17H10BrF6N3O2S and a molecular weight of 514.25 g/mol. Its IUPAC name is 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide
PubChem CID87974283
Molecular FormulaC17H10BrF6N3O2S
Molecular Weight514.25 g/mol
Exact Mass512.96
IUPAC Name5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide
SMILESNc1onc(-c2ccc(Br)s2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10BrF6N3O2S/c18-11-2-1-10(30-11)13-12(14(25)29-27-13)15(28)26-6-7-3-8(16(19,20)21)5-9(4-7)17(22,23)24/h1-5H,6,25H2,(H,26,28)
InChIKeyRXDPCFULJAOUIK-UHFFFAOYSA-N
XLogP5.72
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.25
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide (CID 87974283) is 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide is Nc1onc(-c2ccc(Br)s2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide?
The InChIKey is RXDPCFULJAOUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF6N3O2S/c18-11-2-1-10(30-11)13-12(14(25)29-27-13)15(28)26-6-7-3-8(16(19,20)21)5-9(4-7)17(22,23)24/h1-5H,6,25H2,(H,26,28).
What are the key properties of 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide?
5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 514.25 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(5-bromothiophen-2-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 87974283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).