2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline

C14H17FN4S — CID 107347197

IUPAC2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCN(c3nccs3)CC2)c1F
InChIInChI=1S/C14H17FN4S/c15-13-11(2-1-3-12(13)16)10-18-5-7-19(8-6-18)14-17-4-9-20-14/h1-4,9H,5-8,10,16H2
InChIKeyYKWPVBVRALQYIM-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.19
Rot. Bonds3

About 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline

2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline (PubChem CID 107347197) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline.

Molecular Properties

Compound Name2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
PubChem CID107347197
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCN(c3nccs3)CC2)c1F
InChIInChI=1S/C14H17FN4S/c15-13-11(2-1-3-12(13)16)10-18-5-7-19(8-6-18)14-17-4-9-20-14/h1-4,9H,5-8,10,16H2
InChIKeyYKWPVBVRALQYIM-UHFFFAOYSA-N
XLogP2.19
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-1,3-thiazole
CID 114327008
[3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]hydrazine
CID 62471212
[6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]methanamine
CID 106905543
[6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]hydrazine
CID 79243138
3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyridine-2-carboximidamide
CID 62895733
[5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-2-yl]methanamine
CID 62423654
3-methoxy-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
CID 107208200
2-fluoro-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]aniline
CID 60783049
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1,3-thiazole
CID 78805879
2-[4-[(3-amino-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107347588
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1H-1,2,4-triazol-3-amine
CID 169040469

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline?
The IUPAC name of 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline (CID 107347197) is 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline.
What is the SMILES notation for 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline?
The canonical SMILES for 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline is Nc1cccc(CN2CCN(c3nccs3)CC2)c1F.
What is the InChIKey of 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline?
The InChIKey is YKWPVBVRALQYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c15-13-11(2-1-3-12(13)16)10-18-5-7-19(8-6-18)14-17-4-9-20-14/h1-4,9H,5-8,10,16H2.
What are the key properties of 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline?
2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline has a molecular weight of 292.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 107347197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).