[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane

C27H42N4O3S — CID 142830675

IUPAC[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane
SMILESCC.CC.CC.COc1cccc(C(=O)c2sc(Nc3ccc(OCCN(C)C)cc3)nc2N)c1
InChIInChI=1S/C21H24N4O3S.3C2H6/c1-25(2)11-12-28-16-9-7-15(8-10-16)23-21-24-20(22)19(29-21)18(26)14-5-4-6-17(13-14)27-3;3*1-2/h4-10,13H,11-12,22H2,1-3H3,(H,23,24);3*1-2H3
InChIKeyGSSNQKXHZYODIE-UHFFFAOYSA-N
MW502.73 g/mol
LogP6.73
Rot. Bonds9

About [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane

[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane (PubChem CID 142830675) has the molecular formula C27H42N4O3S and a molecular weight of 502.73 g/mol. Its IUPAC name is [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane.

Molecular Properties

Compound Name[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane
PubChem CID142830675
Molecular FormulaC27H42N4O3S
Molecular Weight502.73 g/mol
Exact Mass502.30
IUPAC Name[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane
SMILESCC.CC.CC.COc1cccc(C(=O)c2sc(Nc3ccc(OCCN(C)C)cc3)nc2N)c1
InChIInChI=1S/C21H24N4O3S.3C2H6/c1-25(2)11-12-28-16-9-7-15(8-10-16)23-21-24-20(22)19(29-21)18(26)14-5-4-6-17(13-14)27-3;3*1-2/h4-10,13H,11-12,22H2,1-3H3,(H,23,24);3*1-2H3
InChIKeyGSSNQKXHZYODIE-UHFFFAOYSA-N
XLogP6.73
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
CID 10476494
[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-methylphenyl)methanone
CID 10321833
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone
CID 10345170
5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 59453501
[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-methoxy-2-methylanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 167436494
tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate
CID 23525779
[3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 87527609
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10003378

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane?
The IUPAC name of [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane (CID 142830675) is [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane.
What is the SMILES notation for [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane?
The canonical SMILES for [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane is CC.CC.CC.COc1cccc(C(=O)c2sc(Nc3ccc(OCCN(C)C)cc3)nc2N)c1.
What is the InChIKey of [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane?
The InChIKey is GSSNQKXHZYODIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S.3C2H6/c1-25(2)11-12-28-16-9-7-15(8-10-16)23-21-24-20(22)19(29-21)18(26)14-5-4-6-17(13-14)27-3;3*1-2/h4-10,13H,11-12,22H2,1-3H3,(H,23,24);3*1-2H3.
What are the key properties of [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane?
[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane has a molecular weight of 502.73 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane is sourced from PubChem (CID 142830675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).