N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine

C19H19N3OS — CID 58727177

IUPACN-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine
SMILESc1ccc2oc(CNCCCNc3nsc4ccccc34)cc2c1
InChIInChI=1S/C19H19N3OS/c1-3-8-17-14(6-1)12-15(23-17)13-20-10-5-11-21-19-16-7-2-4-9-18(16)24-22-19/h1-4,6-9,12,20H,5,10-11,13H2,(H,21,22)
InChIKeyAFPCUQFVSLEGPZ-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.63
Rot. Bonds7

About N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine

N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine (PubChem CID 58727177) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine
PubChem CID58727177
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine
SMILESc1ccc2oc(CNCCCNc3nsc4ccccc34)cc2c1
InChIInChI=1S/C19H19N3OS/c1-3-8-17-14(6-1)12-15(23-17)13-20-10-5-11-21-19-16-7-2-4-9-18(16)24-22-19/h1-4,6-9,12,20H,5,10-11,13H2,(H,21,22)
InChIKeyAFPCUQFVSLEGPZ-UHFFFAOYSA-N
XLogP4.63
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine (CID 58727177) is N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine is c1ccc2oc(CNCCCNc3nsc4ccccc34)cc2c1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine?
The InChIKey is AFPCUQFVSLEGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-3-8-17-14(6-1)12-15(23-17)13-20-10-5-11-21-19-16-7-2-4-9-18(16)24-22-19/h1-4,6-9,12,20H,5,10-11,13H2,(H,21,22).
What are the key properties of N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine?
N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine has a molecular weight of 337.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-N'-(1,2-benzothiazol-3-yl)propane-1,3-diamine is sourced from PubChem (CID 58727177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).