N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide

C13H14FN3OS2 — CID 61218731

IUPACN-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide
SMILESNc1cc(NC(=O)CCCSc2nccs2)ccc1F
InChIInChI=1S/C13H14FN3OS2/c14-10-4-3-9(8-11(10)15)17-12(18)2-1-6-19-13-16-5-7-20-13/h3-5,7-8H,1-2,6,15H2,(H,17,18)
InChIKeyYEODECIMTOGHEK-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.38
Rot. Bonds6

About N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide

N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide (PubChem CID 61218731) has the molecular formula C13H14FN3OS2 and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide
PubChem CID61218731
Molecular FormulaC13H14FN3OS2
Molecular Weight311.41 g/mol
Exact Mass311.06
IUPAC NameN-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide
SMILESNc1cc(NC(=O)CCCSc2nccs2)ccc1F
InChIInChI=1S/C13H14FN3OS2/c14-10-4-3-9(8-11(10)15)17-12(18)2-1-6-19-13-16-5-7-20-13/h3-5,7-8H,1-2,6,15H2,(H,17,18)
InChIKeyYEODECIMTOGHEK-UHFFFAOYSA-N
XLogP3.38
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-fluorophenyl)-4-pyrazin-2-ylsulfanylbutanamide
CID 63380792
N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
CID 107748717
N-(3-amino-4-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 29034872
N-(3-amino-4-fluorophenyl)-4-pyrazol-1-ylbutanamide
CID 16790819
N-(5-amino-2-fluorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
CID 61219878
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
CID 60885351
N-(3-amino-4-fluorophenyl)-3-pyridin-2-ylpropanamide
CID 81466595
N-(3-amino-4-fluorophenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695284
N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide
CID 66138076
N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide
CID 61243362
N-(3-amino-4-fluorophenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 43345163
3-(1,3-thiazol-2-ylsulfanyl)propanehydrazide
CID 63581997

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide (CID 61218731) is N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide is Nc1cc(NC(=O)CCCSc2nccs2)ccc1F.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide?
The InChIKey is YEODECIMTOGHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS2/c14-10-4-3-9(8-11(10)15)17-12(18)2-1-6-19-13-16-5-7-20-13/h3-5,7-8H,1-2,6,15H2,(H,17,18).
What are the key properties of N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide?
N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide has a molecular weight of 311.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-4-(1,3-thiazol-2-ylsulfanyl)butanamide is sourced from PubChem (CID 61218731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).