3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C23H20BrF3N4O3S — CID 19495728

IUPAC3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)C3CC(c4cccc(Br)c4)=NO3)c12
InChIInChI=1S/C23H20BrF3N4O3S/c1-22(2,3)12-8-15(23(25,26)27)29-21-16(12)17(18(35-21)19(28)32)30-20(33)14-9-13(31-34-14)10-5-4-6-11(24)7-10/h4-8,14H,9H2,1-3H3,(H2,28,32)(H,30,33)
InChIKeyAUBJWBXGPPLBSM-UHFFFAOYSA-N
MW569.40 g/mol
LogP5.61
Rot. Bonds4

About 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495728) has the molecular formula C23H20BrF3N4O3S and a molecular weight of 569.40 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495728
Molecular FormulaC23H20BrF3N4O3S
Molecular Weight569.40 g/mol
Exact Mass568.04
IUPAC Name3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)C3CC(c4cccc(Br)c4)=NO3)c12
InChIInChI=1S/C23H20BrF3N4O3S/c1-22(2,3)12-8-15(23(25,26)27)29-21-16(12)17(18(35-21)19(28)32)30-20(33)14-9-13(31-34-14)10-5-4-6-11(24)7-10/h4-8,14H,9H2,1-3H3,(H2,28,32)(H,30,33)
InChIKeyAUBJWBXGPPLBSM-UHFFFAOYSA-N
XLogP5.61
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.40
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495728) is 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CC(C)(C)c1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)C3CC(c4cccc(Br)c4)=NO3)c12.
What is the InChIKey of 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is AUBJWBXGPPLBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N4O3S/c1-22(2,3)12-8-15(23(25,26)27)29-21-16(12)17(18(35-21)19(28)32)30-20(33)14-9-13(31-34-14)10-5-4-6-11(24)7-10/h4-8,14H,9H2,1-3H3,(H2,28,32)(H,30,33).
What are the key properties of 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 569.40 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[4-tert-butyl-2-carbamoyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).