N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline

C15H14ClFN4OS — CID 168583714

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
SMILESCn1cc(COc2ccc(NCc3cnc(Cl)s3)cc2F)cn1
InChIInChI=1S/C15H14ClFN4OS/c1-21-8-10(5-20-21)9-22-14-3-2-11(4-13(14)17)18-6-12-7-19-15(16)23-12/h2-5,7-8,18H,6,9H2,1H3
InChIKeyQLRPOXGVFNODAH-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.86
Rot. Bonds6

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline (PubChem CID 168583714) has the molecular formula C15H14ClFN4OS and a molecular weight of 352.82 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
PubChem CID168583714
Molecular FormulaC15H14ClFN4OS
Molecular Weight352.82 g/mol
Exact Mass352.06
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
SMILESCn1cc(COc2ccc(NCc3cnc(Cl)s3)cc2F)cn1
InChIInChI=1S/C15H14ClFN4OS/c1-21-8-10(5-20-21)9-22-14-3-2-11(4-13(14)17)18-6-12-7-19-15(16)23-12/h2-5,7-8,18H,6,9H2,1H3
InChIKeyQLRPOXGVFNODAH-UHFFFAOYSA-N
XLogP3.86
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline (CID 168583714) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline is Cn1cc(COc2ccc(NCc3cnc(Cl)s3)cc2F)cn1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline?
The InChIKey is QLRPOXGVFNODAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4OS/c1-21-8-10(5-20-21)9-22-14-3-2-11(4-13(14)17)18-6-12-7-19-15(16)23-12/h2-5,7-8,18H,6,9H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline has a molecular weight of 352.82 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]aniline is sourced from PubChem (CID 168583714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).