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

C17H16F2N4S — CID 95304251

IUPAC(1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESC[C@@H](c1ccc(F)c(F)c1)N(C)Cc1csc(-c2ncccn2)n1
InChIInChI=1S/C17H16F2N4S/c1-11(12-4-5-14(18)15(19)8-12)23(2)9-13-10-24-17(22-13)16-20-6-3-7-21-16/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1
InChIKeyYKXOGASWMZVUFR-NSHDSACASA-N
MW346.41 g/mol
LogP4.07
Rot. Bonds5

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

(1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine (PubChem CID 95304251) has the molecular formula C17H16F2N4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
PubChem CID95304251
Molecular FormulaC17H16F2N4S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESC[C@@H](c1ccc(F)c(F)c1)N(C)Cc1csc(-c2ncccn2)n1
InChIInChI=1S/C17H16F2N4S/c1-11(12-4-5-14(18)15(19)8-12)23(2)9-13-10-24-17(22-13)16-20-6-3-7-21-16/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1
InChIKeyYKXOGASWMZVUFR-NSHDSACASA-N
XLogP4.07
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine (CID 95304251) is (1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine is C[C@@H](c1ccc(F)c(F)c1)N(C)Cc1csc(-c2ncccn2)n1.
What is the InChIKey of (1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine?
The InChIKey is YKXOGASWMZVUFR-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F2N4S/c1-11(12-4-5-14(18)15(19)8-12)23(2)9-13-10-24-17(22-13)16-20-6-3-7-21-16/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine?
(1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine has a molecular weight of 346.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 95304251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).