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

C17H21ClFN3OS — CID 168582833

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline
SMILESCN1CCC(COc2c(F)cccc2NCc2cnc(Cl)s2)CC1
InChIInChI=1S/C17H21ClFN3OS/c1-22-7-5-12(6-8-22)11-23-16-14(19)3-2-4-15(16)20-9-13-10-21-17(18)24-13/h2-4,10,12,20H,5-9,11H2,1H3
InChIKeyHKHIEOIUTDUQRN-UHFFFAOYSA-N
MW369.89 g/mol
LogP4.27
Rot. Bonds6

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline (PubChem CID 168582833) has the molecular formula C17H21ClFN3OS and a molecular weight of 369.89 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline
PubChem CID168582833
Molecular FormulaC17H21ClFN3OS
Molecular Weight369.89 g/mol
Exact Mass369.11
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline
SMILESCN1CCC(COc2c(F)cccc2NCc2cnc(Cl)s2)CC1
InChIInChI=1S/C17H21ClFN3OS/c1-22-7-5-12(6-8-22)11-23-16-14(19)3-2-4-15(16)20-9-13-10-21-17(18)24-13/h2-4,10,12,20H,5-9,11H2,1H3
InChIKeyHKHIEOIUTDUQRN-UHFFFAOYSA-N
XLogP4.27
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline (CID 168582833) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline is CN1CCC(COc2c(F)cccc2NCc2cnc(Cl)s2)CC1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline?
The InChIKey is HKHIEOIUTDUQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3OS/c1-22-7-5-12(6-8-22)11-23-16-14(19)3-2-4-15(16)20-9-13-10-21-17(18)24-13/h2-4,10,12,20H,5-9,11H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline has a molecular weight of 369.89 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline is sourced from PubChem (CID 168582833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).