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

C17H16F2N2S2 — CID 92563830

IUPAC(1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCc1csc([C@H](Cc2cccs2)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H16F2N2S2/c1-11-10-23-17(21-11)16(8-13-3-2-6-22-13)20-9-12-4-5-14(18)15(19)7-12/h2-7,10,16,20H,8-9H2,1H3/t16-/m0/s1
InChIKeyWXJFIKYJKKVGMM-INIZCTEOSA-N
MW350.46 g/mol
LogP4.86
Rot. Bonds6

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

(1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (PubChem CID 92563830) has the molecular formula C17H16F2N2S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
PubChem CID92563830
Molecular FormulaC17H16F2N2S2
Molecular Weight350.46 g/mol
Exact Mass350.07
IUPAC Name(1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCc1csc([C@H](Cc2cccs2)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H16F2N2S2/c1-11-10-23-17(21-11)16(8-13-3-2-6-22-13)20-9-12-4-5-14(18)15(19)7-12/h2-7,10,16,20H,8-9H2,1H3/t16-/m0/s1
InChIKeyWXJFIKYJKKVGMM-INIZCTEOSA-N
XLogP4.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(3-methoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 92563841
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 92563822
(1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 92563837
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-dithiophen-2-ylethanamine
CID 61044447
(1S)-N-[(2-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 51587244
(1S)-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 92563944
N-[(4-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 110221688
N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethyl]oxane-4-carboxamide
CID 110221796
[1-(2-fluoro-5-methylphenyl)-2-thiophen-2-ylethyl]hydrazine
CID 105211767
N-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63096277
2-(3-methyl-6-oxopyridazin-1-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethyl]acetamide
CID 110221794
1-(3,4-difluorophenyl)-N-methyl-3-(4-methyl-1,3-thiazol-2-yl)propan-2-amine
CID 82923060

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (CID 92563830) is (1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is Cc1csc([C@H](Cc2cccs2)NCc2ccc(F)c(F)c2)n1.
What is the InChIKey of (1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The InChIKey is WXJFIKYJKKVGMM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16F2N2S2/c1-11-10-23-17(21-11)16(8-13-3-2-6-22-13)20-9-12-4-5-14(18)15(19)7-12/h2-7,10,16,20H,8-9H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine has a molecular weight of 350.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is sourced from PubChem (CID 92563830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).