3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile

C21H21N5O2S — CID 10476494

IUPAC3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCN(C)CCOc1ccc(Nc2nc(N)c(C(=O)c3cccc(C#N)c3)s2)cc1
InChIInChI=1S/C21H21N5O2S/c1-26(2)10-11-28-17-8-6-16(7-9-17)24-21-25-20(23)19(29-21)18(27)15-5-3-4-14(12-15)13-22/h3-9,12H,10-11,23H2,1-2H3,(H,24,25)
InChIKeyPQYFWQYDROQYOA-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.51
Rot. Bonds8

About 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile

3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 10476494) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID10476494
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCN(C)CCOc1ccc(Nc2nc(N)c(C(=O)c3cccc(C#N)c3)s2)cc1
InChIInChI=1S/C21H21N5O2S/c1-26(2)10-11-28-17-8-6-16(7-9-17)24-21-25-20(23)19(29-21)18(27)15-5-3-4-14(12-15)13-22/h3-9,12H,10-11,23H2,1-2H3,(H,24,25)
InChIKeyPQYFWQYDROQYOA-UHFFFAOYSA-N
XLogP3.51
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane
CID 142830675
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 10321833
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone
CID 10255353
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone
CID 10345170
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10365280
[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 22641046
[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 46285835
[4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 87952780
5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 59453501
methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate
CID 20590571
[4-amino-2-(4-piperidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
CID 10432380
ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
CID 166792816

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile (CID 10476494) is 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile is CN(C)CCOc1ccc(Nc2nc(N)c(C(=O)c3cccc(C#N)c3)s2)cc1.
What is the InChIKey of 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is PQYFWQYDROQYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-26(2)10-11-28-17-8-6-16(7-9-17)24-21-25-20(23)19(29-21)18(27)15-5-3-4-14(12-15)13-22/h3-9,12H,10-11,23H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 407.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 10476494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).