N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide

C22H24FN7OS — CID 138515954

IUPACN-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCCNC(=S)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C22H24FN7OS/c1-2-24-22(32)29-8-5-14(6-9-29)16-11-25-21(30-13-27-28-20(16)30)26-12-17-15-7-10-31-19(15)4-3-18(17)23/h3-5,11,13H,2,6-10,12H2,1H3,(H,24,32)(H,25,26)
InChIKeyXXIYZBNCALNBRM-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.79
Rot. Bonds5

About N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide

N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide (PubChem CID 138515954) has the molecular formula C22H24FN7OS and a molecular weight of 453.55 g/mol. Its IUPAC name is N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide
PubChem CID138515954
Molecular FormulaC22H24FN7OS
Molecular Weight453.55 g/mol
Exact Mass453.17
IUPAC NameN-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCCNC(=S)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C22H24FN7OS/c1-2-24-22(32)29-8-5-14(6-9-29)16-11-25-21(30-13-27-28-20(16)30)26-12-17-15-7-10-31-19(15)4-3-18(17)23/h3-5,11,13H,2,6-10,12H2,1H3,(H,24,32)(H,25,26)
InChIKeyXXIYZBNCALNBRM-UHFFFAOYSA-N
XLogP2.79
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide?
The IUPAC name of N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide (CID 138515954) is N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide is CCNC(=S)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide?
The InChIKey is XXIYZBNCALNBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7OS/c1-2-24-22(32)29-8-5-14(6-9-29)16-11-25-21(30-13-27-28-20(16)30)26-12-17-15-7-10-31-19(15)4-3-18(17)23/h3-5,11,13H,2,6-10,12H2,1H3,(H,24,32)(H,25,26).
What are the key properties of N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide?
N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide has a molecular weight of 453.55 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide is sourced from PubChem (CID 138515954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).