N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine

C18H18N4OS — CID 9113070

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESc1ccc2sc(-c3ccc(CNCCCn4ccnc4)o3)nc2c1
InChIInChI=1S/C18H18N4OS/c1-2-5-17-15(4-1)21-18(24-17)16-7-6-14(23-16)12-19-8-3-10-22-11-9-20-13-22/h1-2,4-7,9,11,13,19H,3,8,10,12H2
InChIKeyPSYDYQBIYURICK-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.93
Rot. Bonds7

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 9113070) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID9113070
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESc1ccc2sc(-c3ccc(CNCCCn4ccnc4)o3)nc2c1
InChIInChI=1S/C18H18N4OS/c1-2-5-17-15(4-1)21-18(24-17)16-7-6-14(23-16)12-19-8-3-10-22-11-9-20-13-22/h1-2,4-7,9,11,13,19H,3,8,10,12H2
InChIKeyPSYDYQBIYURICK-UHFFFAOYSA-N
XLogP3.93
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 9113070) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine is c1ccc2sc(-c3ccc(CNCCCn4ccnc4)o3)nc2c1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is PSYDYQBIYURICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-2-5-17-15(4-1)21-18(24-17)16-7-6-14(23-16)12-19-8-3-10-22-11-9-20-13-22/h1-2,4-7,9,11,13,19H,3,8,10,12H2.
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 338.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 9113070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).