2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile

C17H21N3S — CID 82439144

IUPAC2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCN(C)c1ccc(-c2nc(C(C)(C)C)c(CC#N)s2)cc1
InChIInChI=1S/C17H21N3S/c1-17(2,3)15-14(10-11-18)21-16(19-15)12-6-8-13(9-7-12)20(4)5/h6-9H,10H2,1-5H3
InChIKeyAPEDQIRLHGMTMB-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.24
Rot. Bonds3

About 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile

2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82439144) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile
PubChem CID82439144
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCN(C)c1ccc(-c2nc(C(C)(C)C)c(CC#N)s2)cc1
InChIInChI=1S/C17H21N3S/c1-17(2,3)15-14(10-11-18)21-16(19-15)12-6-8-13(9-7-12)20(4)5/h6-9H,10H2,1-5H3
InChIKeyAPEDQIRLHGMTMB-UHFFFAOYSA-N
XLogP4.24
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82438554
4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360581
2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82439155
1-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82438547
2-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82428583
1-[4-tert-butyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362421
4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
CID 82438533
[4-tert-butyl-2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]methanamine
CID 82439217
2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82438699
N-[[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82438551
[4-tert-butyl-2-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 82439229
[4-tert-butyl-2-(furan-3-yl)-1,3-thiazol-5-yl]methanamine
CID 114361063

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile (CID 82439144) is 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile is CN(C)c1ccc(-c2nc(C(C)(C)C)c(CC#N)s2)cc1.
What is the InChIKey of 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is APEDQIRLHGMTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-17(2,3)15-14(10-11-18)21-16(19-15)12-6-8-13(9-7-12)20(4)5/h6-9H,10H2,1-5H3.
What are the key properties of 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile?
2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 299.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82439144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).