2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile

C17H21N3OS — CID 71986794

IUPAC2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile
SMILESCc1csc(C(C)(C)NCCOc2ccc(CC#N)cc2)n1
InChIInChI=1S/C17H21N3OS/c1-13-12-22-16(20-13)17(2,3)19-10-11-21-15-6-4-14(5-7-15)8-9-18/h4-7,12,19H,8,10-11H2,1-3H3
InChIKeyXKEYRGOQYTUOEC-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.42
Rot. Bonds7

About 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile

2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile (PubChem CID 71986794) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile
PubChem CID71986794
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile
SMILESCc1csc(C(C)(C)NCCOc2ccc(CC#N)cc2)n1
InChIInChI=1S/C17H21N3OS/c1-13-12-22-16(20-13)17(2,3)19-10-11-21-15-6-4-14(5-7-15)8-9-18/h4-7,12,19H,8,10-11H2,1-3H3
InChIKeyXKEYRGOQYTUOEC-UHFFFAOYSA-N
XLogP3.42
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-thiazole
CID 10708509
N-({2-[(4-Methylphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-N-(2-methylpropyl)acetamide
CID 24714429
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46009264
2-Methyl-4-[[4-(3-piperidin-4-ylphenyl)phenoxy]methyl]-1,3-thiazole
CID 137635903
2-Methyl-4-[2-[4-(3-piperidin-4-ylphenyl)phenoxy]ethyl]-1,3-thiazole
CID 137645563
{[2-(4-Ethoxyphenyl)-1,3-thiazol-4-yl]methyl}[2-(4-fluorophenyl)ethyl]amine
CID 9515026
N-methyl-2-phenoxy-N-[(2-propyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 45868367
N-methyl-2-(4-methylphenoxy)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 47014924
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-phenoxyethanamine
CID 50955634
1-(4-methylmorpholin-2-yl)-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]methanamine
CID 53581887
1-(4-methylmorpholin-2-yl)-N-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]methanamine
CID 53608704
4-[3-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]propoxy]benzonitrile
CID 71869012

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile (CID 71986794) is 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile is Cc1csc(C(C)(C)NCCOc2ccc(CC#N)cc2)n1.
What is the InChIKey of 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile?
The InChIKey is XKEYRGOQYTUOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-13-12-22-16(20-13)17(2,3)19-10-11-21-15-6-4-14(5-7-15)8-9-18/h4-7,12,19H,8,10-11H2,1-3H3.
What are the key properties of 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile?
2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile has a molecular weight of 315.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 71986794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).