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N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline

C20H16FN3OS — CID 24876634

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline
SMILESCc1cc(-c2cnco2)sc1-c1ccc(NCc2ccncc2F)cc1
InChIInChI=1S/C20H16FN3OS/c1-13-8-19(18-11-23-12-25-18)26-20(13)14-2-4-16(5-3-14)24-9-15-6-7-22-10-17(15)21/h2-8,10-12,24H,9H2,1H3
InChIKeyMBZNHEDRAUZYBX-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.52
Rot. Bonds5

About N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline

N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline (PubChem CID 24876634) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline
PubChem CID24876634
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC NameN-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline
SMILESCc1cc(-c2cnco2)sc1-c1ccc(NCc2ccncc2F)cc1
InChIInChI=1S/C20H16FN3OS/c1-13-8-19(18-11-23-12-25-18)26-20(13)14-2-4-16(5-3-14)24-9-15-6-7-22-10-17(15)21/h2-8,10-12,24H,9H2,1H3
InChIKeyMBZNHEDRAUZYBX-UHFFFAOYSA-N
XLogP5.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline?
The IUPAC name of N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline (CID 24876634) is N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline.
What is the SMILES notation for N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline?
The canonical SMILES for N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline is Cc1cc(-c2cnco2)sc1-c1ccc(NCc2ccncc2F)cc1.
What is the InChIKey of N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline?
The InChIKey is MBZNHEDRAUZYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c1-13-8-19(18-11-23-12-25-18)26-20(13)14-2-4-16(5-3-14)24-9-15-6-7-22-10-17(15)21/h2-8,10-12,24H,9H2,1H3.
What are the key properties of N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline?
N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline has a molecular weight of 365.43 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridinyl)methyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)thiophen-2-yl]aniline is sourced from PubChem (CID 24876634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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