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

C16H20N2OS — CID 62384496

IUPAC3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline
SMILESCc1nc(-c2cccc(NCC3CCOCC3)c2)cs1
InChIInChI=1S/C16H20N2OS/c1-12-18-16(11-20-12)14-3-2-4-15(9-14)17-10-13-5-7-19-8-6-13/h2-4,9,11,13,17H,5-8,10H2,1H3
InChIKeyPTHRSUAHESYPLI-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.96
Rot. Bonds4

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

3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline (PubChem CID 62384496) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline
PubChem CID62384496
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline
SMILESCc1nc(-c2cccc(NCC3CCOCC3)c2)cs1
InChIInChI=1S/C16H20N2OS/c1-12-18-16(11-20-12)14-3-2-4-15(9-14)17-10-13-5-7-19-8-6-13/h2-4,9,11,13,17H,5-8,10H2,1H3
InChIKeyPTHRSUAHESYPLI-UHFFFAOYSA-N
XLogP3.96
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)aniline
CID 82833997
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline
CID 62386703
N-(2,2-dimethoxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 55233873
N-(3-ethylcyclopentyl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 64500643
N-(furan-2-ylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 43714289
3-(2-methyl-1,3-thiazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 43714292
N-(1-cyclopropylethyl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 43714323
1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(oxan-4-yl)piperidin-4-amine
CID 31125725
N-(3-methylcyclobutyl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 104860018
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
3-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-1,2-dihydropyrrol-5-one
CID 125433089
N-(5-methylheptan-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 43714309

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline (CID 62384496) is 3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline is Cc1nc(-c2cccc(NCC3CCOCC3)c2)cs1.
What is the InChIKey of 3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline?
The InChIKey is PTHRSUAHESYPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-18-16(11-20-12)14-3-2-4-15(9-14)17-10-13-5-7-19-8-6-13/h2-4,9,11,13,17H,5-8,10H2,1H3.
What are the key properties of 3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline?
3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline has a molecular weight of 288.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-thiazol-4-yl)-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62384496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).