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

C16H16ClFN4OS — CID 168581502

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline
SMILESCc1c(COc2ccc(NCc3cnc(Cl)s3)cc2F)cnn1C
InChIInChI=1S/C16H16ClFN4OS/c1-10-11(6-21-22(10)2)9-23-15-4-3-12(5-14(15)18)19-7-13-8-20-16(17)24-13/h3-6,8,19H,7,9H2,1-2H3
InChIKeyNPBRJNKRVIMIQV-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.17
Rot. Bonds6

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline (PubChem CID 168581502) has the molecular formula C16H16ClFN4OS and a molecular weight of 366.85 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline
PubChem CID168581502
Molecular FormulaC16H16ClFN4OS
Molecular Weight366.85 g/mol
Exact Mass366.07
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline
SMILESCc1c(COc2ccc(NCc3cnc(Cl)s3)cc2F)cnn1C
InChIInChI=1S/C16H16ClFN4OS/c1-10-11(6-21-22(10)2)9-23-15-4-3-12(5-14(15)18)19-7-13-8-20-16(17)24-13/h3-6,8,19H,7,9H2,1-2H3
InChIKeyNPBRJNKRVIMIQV-UHFFFAOYSA-N
XLogP4.17
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline (CID 168581502) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline is Cc1c(COc2ccc(NCc3cnc(Cl)s3)cc2F)cnn1C.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline?
The InChIKey is NPBRJNKRVIMIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4OS/c1-10-11(6-21-22(10)2)9-23-15-4-3-12(5-14(15)18)19-7-13-8-20-16(17)24-13/h3-6,8,19H,7,9H2,1-2H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline has a molecular weight of 366.85 g/mol, XLogP of 4.17, 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]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline is sourced from PubChem (CID 168581502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).