N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide

C25H20F3N3O2S — CID 163367109

IUPACN-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide
SMILESCC(C)c1c(C(=O)NN2CCOc3ccccc32)sc2c(-c3cc(F)cc(F)c3F)nccc12
InChIInChI=1S/C25H20F3N3O2S/c1-13(2)20-15-7-8-29-22(16-11-14(26)12-17(27)21(16)28)23(15)34-24(20)25(32)30-31-9-10-33-19-6-4-3-5-18(19)31/h3-8,11-13H,9-10H2,1-2H3,(H,30,32)
InChIKeyUXJCOUJOSOKQEU-UHFFFAOYSA-N
MW483.52 g/mol
LogP6.05
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide

N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 163367109) has the molecular formula C25H20F3N3O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide
PubChem CID163367109
Molecular FormulaC25H20F3N3O2S
Molecular Weight483.52 g/mol
Exact Mass483.12
IUPAC NameN-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide
SMILESCC(C)c1c(C(=O)NN2CCOc3ccccc32)sc2c(-c3cc(F)cc(F)c3F)nccc12
InChIInChI=1S/C25H20F3N3O2S/c1-13(2)20-15-7-8-29-22(16-11-14(26)12-17(27)21(16)28)23(15)34-24(20)25(32)30-31-9-10-33-19-6-4-3-5-18(19)31/h3-8,11-13H,9-10H2,1-2H3,(H,30,32)
InChIKeyUXJCOUJOSOKQEU-UHFFFAOYSA-N
XLogP6.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide (CID 163367109) is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide is CC(C)c1c(C(=O)NN2CCOc3ccccc32)sc2c(-c3cc(F)cc(F)c3F)nccc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is UXJCOUJOSOKQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2S/c1-13(2)20-15-7-8-29-22(16-11-14(26)12-17(27)21(16)28)23(15)34-24(20)25(32)30-31-9-10-33-19-6-4-3-5-18(19)31/h3-8,11-13H,9-10H2,1-2H3,(H,30,32).
What are the key properties of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide?
N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 163367109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).