N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

C20H27N3O3S — CID 110387103

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc(CN3CCCC3)nc2C)cc1OC
InChIInChI=1S/C20H27N3O3S/c1-14-19(27-18(22-14)13-23-10-4-5-11-23)20(24)21-9-8-15-6-7-16(25-2)17(12-15)26-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,21,24)
InChIKeyHNMCGGIWCOVHKW-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.04
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 110387103) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID110387103
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc(CN3CCCC3)nc2C)cc1OC
InChIInChI=1S/C20H27N3O3S/c1-14-19(27-18(22-14)13-23-10-4-5-11-23)20(24)21-9-8-15-6-7-16(25-2)17(12-15)26-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,21,24)
InChIKeyHNMCGGIWCOVHKW-UHFFFAOYSA-N
XLogP3.04
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387104
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414041
2-[(4-chloro-3-methylphenoxy)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46741158
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-thiazole-5-carboxamide
CID 16944828
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897039
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 74233096
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-propan-2-yl-1,3-thiazole-5-carboxamide
CID 110676447
N-(4-ethylphenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387139
N-(2-methoxyethyl)-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386447
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 46068597
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298268

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide (CID 110387103) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide is COc1ccc(CCNC(=O)c2sc(CN3CCCC3)nc2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HNMCGGIWCOVHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-19(27-18(22-14)13-23-10-4-5-11-23)20(24)21-9-8-15-6-7-16(25-2)17(12-15)26-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 110387103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).