N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine

C24H20ClF3N4O2S — CID 157453621

IUPACN-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)c2s1
InChIInChI=1S/C24H20ClF3N4O2S/c25-13-5-12-6-20(22-17-10-29-3-2-18(17)32-34-22)33-21(12)16(7-13)15-1-4-31-19-8-14(35-23(15)19)9-30-11-24(26,27)28/h1,4-5,7-8,20,29-30H,2-3,6,9-11H2
InChIKeyBTBZCOFBBKKDTA-UHFFFAOYSA-N
MW520.96 g/mol
LogP5.58
Rot. Bonds5

About N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine

N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 157453621) has the molecular formula C24H20ClF3N4O2S and a molecular weight of 520.96 g/mol. Its IUPAC name is N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID157453621
Molecular FormulaC24H20ClF3N4O2S
Molecular Weight520.96 g/mol
Exact Mass520.09
IUPAC NameN-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)c2s1
InChIInChI=1S/C24H20ClF3N4O2S/c25-13-5-12-6-20(22-17-10-29-3-2-18(17)32-34-22)33-21(12)16(7-13)15-1-4-31-19-8-14(35-23(15)19)9-30-11-24(26,27)28/h1,4-5,7-8,20,29-30H,2-3,6,9-11H2
InChIKeyBTBZCOFBBKKDTA-UHFFFAOYSA-N
XLogP5.58
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine (CID 157453621) is N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)c2s1.
What is the InChIKey of N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is BTBZCOFBBKKDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2S/c25-13-5-12-6-20(22-17-10-29-3-2-18(17)32-34-22)33-21(12)16(7-13)15-1-4-31-19-8-14(35-23(15)19)9-30-11-24(26,27)28/h1,4-5,7-8,20,29-30H,2-3,6,9-11H2.
What are the key properties of N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 520.96 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 157453621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).