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

C17H24N2S — CID 63945706

IUPACN-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline
SMILESCCCCC(CC)Nc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C17H24N2S/c1-4-6-9-15(5-2)19-16-10-7-8-14(11-16)17-12-20-13(3)18-17/h7-8,10-12,15,19H,4-6,9H2,1-3H3
InChIKeyXRNXTMXEURTNMX-UHFFFAOYSA-N
MW288.46 g/mol
LogP5.50
Rot. Bonds7

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

N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline (PubChem CID 63945706) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline.

Molecular Properties

Compound NameN-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline
PubChem CID63945706
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC NameN-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline
SMILESCCCCC(CC)Nc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C17H24N2S/c1-4-6-9-15(5-2)19-16-10-7-8-14(11-16)17-12-20-13(3)18-17/h7-8,10-12,15,19H,4-6,9H2,1-3H3
InChIKeyXRNXTMXEURTNMX-UHFFFAOYSA-N
XLogP5.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-methylheptan-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 43714309
N-heptan-3-yl-3-(1H-pyrazol-5-yl)aniline
CID 63945913
N-(1-cyclopropylethyl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 43714323
N-(2,2-dimethoxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 55233873
1-[(2R)-butan-2-yl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
CID 100560500
2-methyl-4-[3-(sulfamoylamino)phenyl]-1,3-thiazole
CID 112573268
2-[butyl(ethyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 34603207
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
3-(2-methyl-1,3-thiazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 43714292
(2R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-phenylbutanamide
CID 7366238
N-heptan-3-yl-3-propan-2-ylaniline
CID 63946892
2-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 43699209

Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline?
The IUPAC name of N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline (CID 63945706) is N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline.
What is the SMILES notation for N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline?
The canonical SMILES for N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline is CCCCC(CC)Nc1cccc(-c2csc(C)n2)c1.
What is the InChIKey of N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline?
The InChIKey is XRNXTMXEURTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-4-6-9-15(5-2)19-16-10-7-8-14(11-16)17-12-20-13(3)18-17/h7-8,10-12,15,19H,4-6,9H2,1-3H3.
What are the key properties of N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline?
N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline has a molecular weight of 288.46 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline is sourced from PubChem (CID 63945706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).