N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine

C17H18N2S2 — CID 64717716

IUPACN-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1nc(-c2ccsc2)sc1-c1ccccc1
InChIInChI=1S/C17H18N2S2/c1-2-9-18-11-15-16(13-6-4-3-5-7-13)21-17(19-15)14-8-10-20-12-14/h3-8,10,12,18H,2,9,11H2,1H3
InChIKeyXVMVBDFROOJCHX-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.04
Rot. Bonds6

About N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine

N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (PubChem CID 64717716) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
PubChem CID64717716
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC NameN-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1nc(-c2ccsc2)sc1-c1ccccc1
InChIInChI=1S/C17H18N2S2/c1-2-9-18-11-15-16(13-6-4-3-5-7-13)21-17(19-15)14-8-10-20-12-14/h3-8,10,12,18H,2,9,11H2,1H3
InChIKeyXVMVBDFROOJCHX-UHFFFAOYSA-N
XLogP5.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (CID 64717716) is N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine is CCCNCc1nc(-c2ccsc2)sc1-c1ccccc1.
What is the InChIKey of N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The InChIKey is XVMVBDFROOJCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-2-9-18-11-15-16(13-6-4-3-5-7-13)21-17(19-15)14-8-10-20-12-14/h3-8,10,12,18H,2,9,11H2,1H3.
What are the key properties of N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine has a molecular weight of 314.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 64717716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).