N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine

C17H21N3S — CID 45034189

IUPACN-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine
SMILESCCCCCCNc1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C17H21N3S/c1-2-3-4-7-10-18-17-20-16(12-21-17)14-11-19-15-9-6-5-8-13(14)15/h5-6,8-9,11-12,19H,2-4,7,10H2,1H3,(H,18,20)
InChIKeyKYXMWCMHLJUCFG-UHFFFAOYSA-N
MW299.44 g/mol
LogP5.28
Rot. Bonds7

About N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine

N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine (PubChem CID 45034189) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine
PubChem CID45034189
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC NameN-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine
SMILESCCCCCCNc1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C17H21N3S/c1-2-3-4-7-10-18-17-20-16(12-21-17)14-11-19-15-9-6-5-8-13(14)15/h5-6,8-9,11-12,19H,2-4,7,10H2,1H3,(H,18,20)
InChIKeyKYXMWCMHLJUCFG-UHFFFAOYSA-N
XLogP5.28
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.44
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine (CID 45034189) is N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine is CCCCCCNc1nc(-c2c[nH]c3ccccc23)cs1.
What is the InChIKey of N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine?
The InChIKey is KYXMWCMHLJUCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-3-4-7-10-18-17-20-16(12-21-17)14-11-19-15-9-6-5-8-13(14)15/h5-6,8-9,11-12,19H,2-4,7,10H2,1H3,(H,18,20).
What are the key properties of N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine?
N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine has a molecular weight of 299.44 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 45034189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).