(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine

C23H21FN4O2S — CID 87403662

IUPAC(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESN[C@@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21FN4O2S/c24-22-10-17-9-15(2-3-16(17)11-26-22)21-13-28-23(31-21)27-12-18(25)7-14-1-4-19-20(8-14)30-6-5-29-19/h1-4,8-11,13,18H,5-7,12,25H2,(H,27,28)/t18-/m1/s1
InChIKeyZROFCAPEVNYZDA-GOSISDBHSA-N
MW436.51 g/mol
LogP4.25
Rot. Bonds6

About (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine

(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (PubChem CID 87403662) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
PubChem CID87403662
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESN[C@@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21FN4O2S/c24-22-10-17-9-15(2-3-16(17)11-26-22)21-13-28-23(31-21)27-12-18(25)7-14-1-4-19-20(8-14)30-6-5-29-19/h1-4,8-11,13,18H,5-7,12,25H2,(H,27,28)/t18-/m1/s1
InChIKeyZROFCAPEVNYZDA-GOSISDBHSA-N
XLogP4.25
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (CID 87403662) is (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is N[C@@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The InChIKey is ZROFCAPEVNYZDA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c24-22-10-17-9-15(2-3-16(17)11-26-22)21-13-28-23(31-21)27-12-18(25)7-14-1-4-19-20(8-14)30-6-5-29-19/h1-4,8-11,13,18H,5-7,12,25H2,(H,27,28)/t18-/m1/s1.
What are the key properties of (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine has a molecular weight of 436.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 87403662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).