4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline

C17H18N2S2 — CID 112796910

IUPAC4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCCc1ccc(NCc2csc(-c3ccsc3)n2)cc1
InChIInChI=1S/C17H18N2S2/c1-2-3-13-4-6-15(7-5-13)18-10-16-12-21-17(19-16)14-8-9-20-11-14/h4-9,11-12,18H,2-3,10H2,1H3
InChIKeyVCTAGSLPPIDVFX-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.44
Rot. Bonds6

About 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline

4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 112796910) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID112796910
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCCc1ccc(NCc2csc(-c3ccsc3)n2)cc1
InChIInChI=1S/C17H18N2S2/c1-2-3-13-4-6-15(7-5-13)18-10-16-12-21-17(19-16)14-8-9-20-11-14/h4-9,11-12,18H,2-3,10H2,1H3
InChIKeyVCTAGSLPPIDVFX-UHFFFAOYSA-N
XLogP5.44
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 ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
CID 78817000
3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
CID 97064705
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]thiophen-3-amine
CID 66350578
2-methyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 115573430
4-butyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 30049651
N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline
CID 167933813
N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]pyrazin-2-amine
CID 99832865
3-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111469045
4-(bromomethyl)-2-thiophen-3-yl-1,3-thiazole
CID 81222713
N-methyl-1-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 106486267
2-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111448602
3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile
CID 116890055

Frequently Asked Questions

What is the IUPAC name of 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline (CID 112796910) is 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline is CCCc1ccc(NCc2csc(-c3ccsc3)n2)cc1.
What is the InChIKey of 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is VCTAGSLPPIDVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-2-3-13-4-6-15(7-5-13)18-10-16-12-21-17(19-16)14-8-9-20-11-14/h4-9,11-12,18H,2-3,10H2,1H3.
What are the key properties of 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline?
4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 314.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 112796910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).