N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline

C15H16N2S — CID 43200554

IUPACN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2nc(C)sc2C)c1
InChIInChI=1S/C15H16N2S/c1-5-13-7-6-8-14(9-13)16-10(2)15-11(3)18-12(4)17-15/h1,6-10,16H,2-4H3
InChIKeyRFHQXNBKEKVIHL-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.91
Rot. Bonds3

About N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline (PubChem CID 43200554) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline
PubChem CID43200554
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2nc(C)sc2C)c1
InChIInChI=1S/C15H16N2S/c1-5-13-7-6-8-14(9-13)16-10(2)15-11(3)18-12(4)17-15/h1,6-10,16H,2-4H3
InChIKeyRFHQXNBKEKVIHL-UHFFFAOYSA-N
XLogP3.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-propan-2-ylaniline
CID 43100230
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 60943708
2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile
CID 43721074
3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-N,N-dimethylbenzamide
CID 43725374
3-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-methylaniline
CID 43105437
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
CID 43189637
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-iodoaniline
CID 43124277
3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756777
4-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3,5-dimethylaniline
CID 107571938
N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline
CID 61334720
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline?
The IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline (CID 43200554) is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline.
What is the SMILES notation for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline?
The canonical SMILES for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline is C#Cc1cccc(NC(C)c2nc(C)sc2C)c1.
What is the InChIKey of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline?
The InChIKey is RFHQXNBKEKVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-5-13-7-6-8-14(9-13)16-10(2)15-11(3)18-12(4)17-15/h1,6-10,16H,2-4H3.
What are the key properties of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline?
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline has a molecular weight of 256.37 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline is sourced from PubChem (CID 43200554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).