(1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

C18H20N2O2S2 — CID 51595966

IUPAC(1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCOc1ccc(OC)c(CN[C@@H](Cc2ccsc2)c2nccs2)c1
InChIInChI=1S/C18H20N2O2S2/c1-21-15-3-4-17(22-2)14(10-15)11-20-16(18-19-6-8-24-18)9-13-5-7-23-12-13/h3-8,10,12,16,20H,9,11H2,1-2H3/t16-/m0/s1
InChIKeyCNXQLFFLZJWZPT-INIZCTEOSA-N
MW360.50 g/mol
LogP4.30
Rot. Bonds8

About (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

(1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (PubChem CID 51595966) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
PubChem CID51595966
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name(1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCOc1ccc(OC)c(CN[C@@H](Cc2ccsc2)c2nccs2)c1
InChIInChI=1S/C18H20N2O2S2/c1-21-15-3-4-17(22-2)14(10-15)11-20-16(18-19-6-8-24-18)9-13-5-7-23-12-13/h3-8,10,12,16,20H,9,11H2,1-2H3/t16-/m0/s1
InChIKeyCNXQLFFLZJWZPT-INIZCTEOSA-N
XLogP4.30
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-N-[(2-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 92602063
(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 92600697
(1R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 92594663
N-[(3-propan-2-yloxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine;hydrochloride
CID 118741846
N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 46955476
N-[(2,4-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222636
N-[(2,5-dimethoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 60752889
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 110221814
(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 92597648
N-[(4-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 110221688
(2S)-2-phenyl-N-[(1S)-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 92582018
N-[(2-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 110221687

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The IUPAC name of (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (CID 51595966) is (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The canonical SMILES for (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is COc1ccc(OC)c(CN[C@@H](Cc2ccsc2)c2nccs2)c1.
What is the InChIKey of (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The InChIKey is CNXQLFFLZJWZPT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-21-15-3-4-17(22-2)14(10-15)11-20-16(18-19-6-8-24-18)9-13-5-7-23-12-13/h3-8,10,12,16,20H,9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine has a molecular weight of 360.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is sourced from PubChem (CID 51595966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).