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

C17H17FN2S2 — CID 51587244

IUPAC(1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCc1csc([C@H](Cc2ccsc2)NCc2ccccc2F)n1
InChIInChI=1S/C17H17FN2S2/c1-12-10-22-17(20-12)16(8-13-6-7-21-11-13)19-9-14-4-2-3-5-15(14)18/h2-7,10-11,16,19H,8-9H2,1H3/t16-/m0/s1
InChIKeyITMODUBEGLKBDU-INIZCTEOSA-N
MW332.47 g/mol
LogP4.73
Rot. Bonds6

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

(1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (PubChem CID 51587244) has the molecular formula C17H17FN2S2 and a molecular weight of 332.47 g/mol. Its IUPAC name is (1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
PubChem CID51587244
Molecular FormulaC17H17FN2S2
Molecular Weight332.47 g/mol
Exact Mass332.08
IUPAC Name(1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCc1csc([C@H](Cc2ccsc2)NCc2ccccc2F)n1
InChIInChI=1S/C17H17FN2S2/c1-12-10-22-17(20-12)16(8-13-6-7-21-11-13)19-9-14-4-2-3-5-15(14)18/h2-7,10-11,16,19H,8-9H2,1H3/t16-/m0/s1
InChIKeyITMODUBEGLKBDU-INIZCTEOSA-N
XLogP4.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The IUPAC name of (1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (CID 51587244) is (1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The canonical SMILES for (1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is Cc1csc([C@H](Cc2ccsc2)NCc2ccccc2F)n1.
What is the InChIKey of (1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The InChIKey is ITMODUBEGLKBDU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17FN2S2/c1-12-10-22-17(20-12)16(8-13-6-7-21-11-13)19-9-14-4-2-3-5-15(14)18/h2-7,10-11,16,19H,8-9H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
(1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine has a molecular weight of 332.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is sourced from PubChem (CID 51587244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).