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

C20H19N5O2S — CID 51109924

IUPAC5-(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
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C20H19N5O2S/c26-19(21-12-18-24-23-17-8-2-1-5-11-25(17)18)14-9-10-15(27-14)20-22-13-6-3-4-7-16(13)28-20/h3-4,6-7,9-10H,1-2,5,8,11-12H2,(H,21,26)
InChIKeyBHYLDRRSMRYSBN-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.80
Rot. Bonds4

About 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

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 (PubChem CID 51109924) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID51109924
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name5-(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
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C20H19N5O2S/c26-19(21-12-18-24-23-17-8-2-1-5-11-25(17)18)14-9-10-15(27-14)20-22-13-6-3-4-7-16(13)28-20/h3-4,6-7,9-10H,1-2,5,8,11-12H2,(H,21,26)
InChIKeyBHYLDRRSMRYSBN-UHFFFAOYSA-N
XLogP3.80
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-(2-fluorophenyl)furan-2-carboxamide
CID 47016894
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
5-(1,3-benzothiazol-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide
CID 134035305
5-(1,3-benzothiazol-2-yl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]furan-2-carboxamide
CID 55479527
5-(1,3-benzothiazol-2-yl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]furan-2-carboxamide
CID 49067839
5-(1,3-benzothiazol-2-yl)-N-cyclopropylfuran-2-carboxamide
CID 9079985
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
5-(1,3-benzothiazol-2-yl)-N-(piperidin-3-ylmethyl)furan-2-carboxamide
CID 119463481
5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
5-(1,3-benzothiazol-2-yl)-N-[2-[(2-hydroxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 60572100
5-(1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)furan-2-carboxamide
CID 55329409
5-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylpiperidin-1-yl)furan-2-carboxamide
CID 4877165

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1nnc2n1CCCCC2)c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 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?
The InChIKey is BHYLDRRSMRYSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c26-19(21-12-18-24-23-17-8-2-1-5-11-25(17)18)14-9-10-15(27-14)20-22-13-6-3-4-7-16(13)28-20/h3-4,6-7,9-10H,1-2,5,8,11-12H2,(H,21,26).
What are the key properties of 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?
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 has a molecular weight of 393.47 g/mol, XLogP of 3.80, 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-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 51109924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).