2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H25N3O3S2 — CID 55450452

IUPAC2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCC(c3cccs3)N(C)C)s2)cc1OC
InChIInChI=1S/C21H25N3O3S2/c1-13-19(20(25)22-12-15(24(2)3)18-7-6-10-28-18)29-21(23-13)14-8-9-16(26-4)17(11-14)27-5/h6-11,15H,12H2,1-5H3,(H,22,25)
InChIKeyLLTYJBYLOQFGTP-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.23
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55450452) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55450452
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCC(c3cccs3)N(C)C)s2)cc1OC
InChIInChI=1S/C21H25N3O3S2/c1-13-19(20(25)22-12-15(24(2)3)18-7-6-10-28-18)29-21(23-13)14-8-9-16(26-4)17(11-14)27-5/h6-11,15H,12H2,1-5H3,(H,22,25)
InChIKeyLLTYJBYLOQFGTP-UHFFFAOYSA-N
XLogP4.23
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chlorophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24640711
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 93482434
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 18161856
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-(N-methylanilino)ethyl]-1,3-thiazole-5-carboxamide
CID 24655097
N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119498037
3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250022
2-(3,4-dimethoxyphenyl)-N,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 134058827
2-(3,4-dimethoxyphenyl)-4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 56557715
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,6-dimethoxybenzamide
CID 30834274
2-(3,4-dimethoxyphenyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55561095
N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 97306541
5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 119234990

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 55450452) is 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)NCC(c3cccs3)N(C)C)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is LLTYJBYLOQFGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-13-19(20(25)22-12-15(24(2)3)18-7-6-10-28-18)29-21(23-13)14-8-9-16(26-4)17(11-14)27-5/h6-11,15H,12H2,1-5H3,(H,22,25).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55450452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).