4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine

C16H19N3S — CID 115979486

IUPAC4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2cncs2)c2ccccc12
InChIInChI=1S/C16H19N3S/c17-8-4-3-5-13-10-19(11-14-9-18-12-20-14)16-7-2-1-6-15(13)16/h1-2,6-7,9-10,12H,3-5,8,11,17H2
InChIKeyZGLOBRRKGVMBDY-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.43
Rot. Bonds6

About 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine

4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine (PubChem CID 115979486) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine
PubChem CID115979486
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2cncs2)c2ccccc12
InChIInChI=1S/C16H19N3S/c17-8-4-3-5-13-10-19(11-14-9-18-12-20-14)16-7-2-1-6-15(13)16/h1-2,6-7,9-10,12H,3-5,8,11,17H2
InChIKeyZGLOBRRKGVMBDY-UHFFFAOYSA-N
XLogP3.43
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.43
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

2-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]ethanamine
CID 112644320
N-methyl-3-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]propan-1-amine
CID 115979503
[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]methanol
CID 112641646
2-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]ethanamine
CID 170887891
[1-(1,3-thiazol-5-ylmethyl)indazol-3-yl]methanamine
CID 112644531
3-(1-methylindol-3-yl)propan-1-amine
CID 3930315
3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]propan-1-amine
CID 170868083
3-[1-(2-methylprop-2-enyl)indol-3-yl]propan-1-amine
CID 79185478
N-[(1-methylindol-3-yl)methyl]-1-(1,3-thiazol-5-yl)methanamine
CID 107236288
2-[1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]indol-3-yl]ethanamine
CID 56669010
3-[1-(3-ethoxypropyl)indol-3-yl]propan-1-amine
CID 65177726
2-[1-[(1-methylpyrazol-3-yl)methyl]indol-3-yl]ethanamine
CID 82871680

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine?
The IUPAC name of 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine (CID 115979486) is 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine is NCCCCc1cn(Cc2cncs2)c2ccccc12.
What is the InChIKey of 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine?
The InChIKey is ZGLOBRRKGVMBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c17-8-4-3-5-13-10-19(11-14-9-18-12-20-14)16-7-2-1-6-15(13)16/h1-2,6-7,9-10,12H,3-5,8,11,17H2.
What are the key properties of 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine?
4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine has a molecular weight of 285.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-thiazol-5-ylmethyl)indol-3-yl]butan-1-amine is sourced from PubChem (CID 115979486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).