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

C17H18ClFN4OS — CID 168582678

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline
SMILESCCn1cc(COc2ccc(NCc3cnc(Cl)s3)cc2F)c(C)n1
InChIInChI=1S/C17H18ClFN4OS/c1-3-23-9-12(11(2)22-23)10-24-16-5-4-13(6-15(16)19)20-7-14-8-21-17(18)25-14/h4-6,8-9,20H,3,7,10H2,1-2H3
InChIKeyJKHAVZWLGSLJRB-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.65
Rot. Bonds7

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline (PubChem CID 168582678) has the molecular formula C17H18ClFN4OS and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline
PubChem CID168582678
Molecular FormulaC17H18ClFN4OS
Molecular Weight380.88 g/mol
Exact Mass380.09
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline
SMILESCCn1cc(COc2ccc(NCc3cnc(Cl)s3)cc2F)c(C)n1
InChIInChI=1S/C17H18ClFN4OS/c1-3-23-9-12(11(2)22-23)10-24-16-5-4-13(6-15(16)19)20-7-14-8-21-17(18)25-14/h4-6,8-9,20H,3,7,10H2,1-2H3
InChIKeyJKHAVZWLGSLJRB-UHFFFAOYSA-N
XLogP4.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.65
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]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline (CID 168582678) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline is CCn1cc(COc2ccc(NCc3cnc(Cl)s3)cc2F)c(C)n1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline?
The InChIKey is JKHAVZWLGSLJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4OS/c1-3-23-9-12(11(2)22-23)10-24-16-5-4-13(6-15(16)19)20-7-14-8-21-17(18)25-14/h4-6,8-9,20H,3,7,10H2,1-2H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline has a molecular weight of 380.88 g/mol, XLogP of 4.65, 7 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]-4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]-3-fluoroaniline is sourced from PubChem (CID 168582678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).