N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H22N4S — CID 63777173

IUPACN-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCN(C)c3ccccc32)s1
InChIInChI=1S/C16H22N4S/c1-3-8-17-11-13-12-18-16(21-13)20-10-9-19(2)14-6-4-5-7-15(14)20/h4-7,12,17H,3,8-11H2,1-2H3
InChIKeyPEHVIVAWIOUMIH-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.23
Rot. Bonds5

About N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 63777173) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID63777173
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCN(C)c3ccccc32)s1
InChIInChI=1S/C16H22N4S/c1-3-8-17-11-13-12-18-16(21-13)20-10-9-19(2)14-6-4-5-7-15(14)20/h4-7,12,17H,3,8-11H2,1-2H3
InChIKeyPEHVIVAWIOUMIH-UHFFFAOYSA-N
XLogP3.23
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 63777173) is N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(N2CCN(C)c3ccccc32)s1.
What is the InChIKey of N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is PEHVIVAWIOUMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-3-8-17-11-13-12-18-16(21-13)20-10-9-19(2)14-6-4-5-7-15(14)20/h4-7,12,17H,3,8-11H2,1-2H3.
What are the key properties of N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 302.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 63777173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).