(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine

C21H26N2O3S2 — CID 92597615

IUPAC(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(CN[C@H](Cc2ccsc2)c2nc(C)c(C)s2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O3S2/c1-13-14(2)28-21(23-13)17(8-15-6-7-27-12-15)22-11-16-9-18(24-3)20(26-5)19(10-16)25-4/h6-7,9-10,12,17,22H,8,11H2,1-5H3/t17-/m1/s1
InChIKeyGSGMYONRFOHVSV-QGZVFWFLSA-N
MW418.58 g/mol
LogP4.92
Rot. Bonds9

About (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine

(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine (PubChem CID 92597615) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
PubChem CID92597615
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(CN[C@H](Cc2ccsc2)c2nc(C)c(C)s2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O3S2/c1-13-14(2)28-21(23-13)17(8-15-6-7-27-12-15)22-11-16-9-18(24-3)20(26-5)19(10-16)25-4/h6-7,9-10,12,17,22H,8,11H2,1-5H3/t17-/m1/s1
InChIKeyGSGMYONRFOHVSV-QGZVFWFLSA-N
XLogP4.92
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 92597648
(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(3-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 92597640
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(4-fluorophenyl)methyl]-2-thiophen-3-ylethanamine
CID 46966617
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine
CID 110221989
N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-2-methoxyacetamide
CID 110221996
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221739
N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 110221908
(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 92600697
N-[(3,4-dimethoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine
CID 46955539
N-(thiophen-3-ylmethyl)-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 63002073
N-[(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-3-sulfamoylbenzamide
CID 92597605
N-[1-(2-methoxy-4-methylphenyl)-2-thiophen-3-ylethyl]propan-1-amine
CID 106792623

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine (CID 92597615) is (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine is COc1cc(CN[C@H](Cc2ccsc2)c2nc(C)c(C)s2)cc(OC)c1OC.
What is the InChIKey of (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is GSGMYONRFOHVSV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-13-14(2)28-21(23-13)17(8-15-6-7-27-12-15)22-11-16-9-18(24-3)20(26-5)19(10-16)25-4/h6-7,9-10,12,17,22H,8,11H2,1-5H3/t17-/m1/s1.
What are the key properties of (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 418.58 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 92597615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).