N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

C19H18N2OS2 — CID 46955476

IUPACN-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESC#CCOc1cccc(CNC(Cc2ccsc2)c2nccs2)c1
InChIInChI=1S/C19H18N2OS2/c1-2-8-22-17-5-3-4-15(11-17)13-21-18(19-20-7-10-24-19)12-16-6-9-23-14-16/h1,3-7,9-11,14,18,21H,8,12-13H2
InChIKeyUOHWVOWOPYKHRB-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.29
Rot. Bonds8

About N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (PubChem CID 46955476) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
PubChem CID46955476
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC NameN-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESC#CCOc1cccc(CNC(Cc2ccsc2)c2nccs2)c1
InChIInChI=1S/C19H18N2OS2/c1-2-8-22-17-5-3-4-15(11-17)13-21-18(19-20-7-10-24-19)12-16-6-9-23-14-16/h1,3-7,9-11,14,18,21H,8,12-13H2
InChIKeyUOHWVOWOPYKHRB-UHFFFAOYSA-N
XLogP4.29
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-propan-2-yloxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine;hydrochloride
CID 118741846
(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-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 110221814
(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 92600697
(2S)-2-phenyl-N-[(1S)-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 92582018
(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(3-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 92597640
(1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 51597033
N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 46966583
N-[(3-ethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63612191
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanol
CID 67759146

Frequently Asked Questions

What is the IUPAC name of N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (CID 46955476) is N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is C#CCOc1cccc(CNC(Cc2ccsc2)c2nccs2)c1.
What is the InChIKey of N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The InChIKey is UOHWVOWOPYKHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-2-8-22-17-5-3-4-15(11-17)13-21-18(19-20-7-10-24-19)12-16-6-9-23-14-16/h1,3-7,9-11,14,18,21H,8,12-13H2.
What are the key properties of N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine has a molecular weight of 354.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is sourced from PubChem (CID 46955476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).