4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine

C12H17N3S — CID 96661117

IUPAC4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCn1ccc(-c2csc(CCCCN)n2)c1
InChIInChI=1S/C12H17N3S/c1-15-7-5-10(8-15)11-9-16-12(14-11)4-2-3-6-13/h5,7-9H,2-4,6,13H2,1H3
InChIKeyADIXFUFMIDBYJV-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.43
Rot. Bonds5

About 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine

4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 96661117) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID96661117
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCn1ccc(-c2csc(CCCCN)n2)c1
InChIInChI=1S/C12H17N3S/c1-15-7-5-10(8-15)11-9-16-12(14-11)4-2-3-6-13/h5,7-9H,2-4,6,13H2,1H3
InChIKeyADIXFUFMIDBYJV-UHFFFAOYSA-N
XLogP2.43
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]methanamine
CID 82281663
2-[4-(1-methylpyrrol-3-yl)imidazol-1-yl]ethanamine
CID 82281310
3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62668340
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 1497789
3-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]propan-1-amine
CID 62667414
4-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]butan-1-amine
CID 114082857
3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62666679
3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62667234
N'-[2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethyl]ethane-1,2-diamine
CID 82102821
N-methyl-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 116968163
4-(4-chlorophenyl)-2-(3-chloropropyl)-1,3-thiazole
CID 94281736
3-(1-methylpyrrol-3-yl)propan-1-amine
CID 82280072

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine (CID 96661117) is 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine is Cn1ccc(-c2csc(CCCCN)n2)c1.
What is the InChIKey of 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is ADIXFUFMIDBYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-15-7-5-10(8-15)11-9-16-12(14-11)4-2-3-6-13/h5,7-9H,2-4,6,13H2,1H3.
What are the key properties of 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine?
4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine has a molecular weight of 235.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 96661117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).