5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide

C25H20FN5O2S — CID 55550001

IUPAC5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C25H20FN5O2S/c26-16-10-9-15(23-30-29-22-8-2-1-5-13-31(22)23)14-18(16)27-24(32)19-11-12-20(33-19)25-28-17-6-3-4-7-21(17)34-25/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,27,32)
InChIKeyVGGANZNHFHFOLO-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.93
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide (PubChem CID 55550001) has the molecular formula C25H20FN5O2S and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
PubChem CID55550001
Molecular FormulaC25H20FN5O2S
Molecular Weight473.53 g/mol
Exact Mass473.13
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C25H20FN5O2S/c26-16-10-9-15(23-30-29-22-8-2-1-5-13-31(22)23)14-18(16)27-24(32)19-11-12-20(33-19)25-28-17-6-3-4-7-21(17)34-25/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,27,32)
InChIKeyVGGANZNHFHFOLO-UHFFFAOYSA-N
XLogP5.93
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide with MolForge

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Related Compounds

5-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550678
5-(1,3-benzothiazol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-2-carboxamide
CID 51109924
5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55668367
5-(1,3-benzothiazol-2-yl)-N-(4-chloro-2-fluorophenyl)furan-2-carboxamide
CID 9077612
N-(3-acetamido-4-fluorophenyl)-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 55531872
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55870834
5-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-fluorophenyl)furan-2-carboxamide
CID 9090076
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 55550291
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
2-(difluoromethoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55539400
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide (CID 55550001) is 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide is O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
The InChIKey is VGGANZNHFHFOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2S/c26-16-10-9-15(23-30-29-22-8-2-1-5-13-31(22)23)14-18(16)27-24(32)19-11-12-20(33-19)25-28-17-6-3-4-7-21(17)34-25/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,27,32).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 55550001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).