(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

C19H22N2OS2 — CID 92600697

IUPAC(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCOc1cc(C)c(CN[C@@H](Cc2ccsc2)c2nccs2)cc1C
InChIInChI=1S/C19H22N2OS2/c1-13-9-18(22-3)14(2)8-16(13)11-21-17(19-20-5-7-24-19)10-15-4-6-23-12-15/h4-9,12,17,21H,10-11H2,1-3H3/t17-/m0/s1
InChIKeyADRANSXSDSXIRP-KRWDZBQOSA-N
MW358.53 g/mol
LogP4.90
Rot. Bonds7

About (1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (PubChem CID 92600697) has the molecular formula C19H22N2OS2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
PubChem CID92600697
Molecular FormulaC19H22N2OS2
Molecular Weight358.53 g/mol
Exact Mass358.12
IUPAC Name(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCOc1cc(C)c(CN[C@@H](Cc2ccsc2)c2nccs2)cc1C
InChIInChI=1S/C19H22N2OS2/c1-13-9-18(22-3)14(2)8-16(13)11-21-17(19-20-5-7-24-19)10-15-4-6-23-12-15/h4-9,12,17,21H,10-11H2,1-3H3/t17-/m0/s1
InChIKeyADRANSXSDSXIRP-KRWDZBQOSA-N
XLogP4.90
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 51595966
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-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 46966583
(1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 51597033
(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 92597648
(2S)-2-phenyl-N-[(1S)-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 92582018
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 110221814
N-[(3,4-dimethoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine
CID 46955539
(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 92597615
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-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The IUPAC name of (1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (CID 92600697) is (1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The canonical SMILES for (1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is COc1cc(C)c(CN[C@@H](Cc2ccsc2)c2nccs2)cc1C.
What is the InChIKey of (1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The InChIKey is ADRANSXSDSXIRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2OS2/c1-13-9-18(22-3)14(2)8-16(13)11-21-17(19-20-5-7-24-19)10-15-4-6-23-12-15/h4-9,12,17,21H,10-11H2,1-3H3/t17-/m0/s1.
What are the key properties of (1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine has a molecular weight of 358.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is sourced from PubChem (CID 92600697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).