N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline

C16H22N2S — CID 55193873

IUPACN-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline
SMILESCCCC(CCC)Nc1cccc(-c2nccs2)c1
InChIInChI=1S/C16H22N2S/c1-3-6-14(7-4-2)18-15-9-5-8-13(12-15)16-17-10-11-19-16/h5,8-12,14,18H,3-4,6-7H2,1-2H3
InChIKeyJAVGSBJKJQRDJF-UHFFFAOYSA-N
MW274.43 g/mol
LogP5.19
Rot. Bonds7

About N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline

N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline (PubChem CID 55193873) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline
PubChem CID55193873
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline
SMILESCCCC(CCC)Nc1cccc(-c2nccs2)c1
InChIInChI=1S/C16H22N2S/c1-3-6-14(7-4-2)18-15-9-5-8-13(12-15)16-17-10-11-19-16/h5,8-12,14,18H,3-4,6-7H2,1-2H3
InChIKeyJAVGSBJKJQRDJF-UHFFFAOYSA-N
XLogP5.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-hexan-2-yl-3-(1,3-thiazol-2-yl)aniline
CID 54864648
ethane;N-methyl-3-(1,3-thiazol-2-yl)aniline
CID 143181511
N-[1-(5-methylthiophen-2-yl)ethyl]-3-(1,3-thiazol-2-yl)aniline
CID 60935914
N-[1-(1H-pyrazol-5-yl)ethyl]-3-(1,3-thiazol-2-yl)aniline
CID 54881716
3-amino-2-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 62671032
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(1,3-thiazol-2-yl)aniline
CID 60936544
N-(3-ethylsulfanylpropyl)-3-(1,3-thiazol-2-yl)aniline
CID 113373272
N-[1-(1-methylpiperidin-3-yl)ethyl]-3-(1,3-thiazol-2-yl)aniline
CID 60936185
(2S)-2-amino-3-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 61173914
3-(ethylamino)-N-[3-(1,3-thiazol-2-yl)phenyl]butanamide
CID 62838310
2-bromo-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 107904091
N-(3-propan-2-ylcyclobutyl)-3-(1,3-thiazol-2-yl)aniline
CID 103561673

Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline (CID 55193873) is N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline is CCCC(CCC)Nc1cccc(-c2nccs2)c1.
What is the InChIKey of N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline?
The InChIKey is JAVGSBJKJQRDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-3-6-14(7-4-2)18-15-9-5-8-13(12-15)16-17-10-11-19-16/h5,8-12,14,18H,3-4,6-7H2,1-2H3.
What are the key properties of N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline?
N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline has a molecular weight of 274.43 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 55193873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).