N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

C15H19N3OS — CID 63241013

IUPACN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1csc(CCNCC2CNc3ccccc3O2)n1
InChIInChI=1S/C15H19N3OS/c1-11-10-20-15(18-11)6-7-16-8-12-9-17-13-4-2-3-5-14(13)19-12/h2-5,10,12,16-17H,6-9H2,1H3
InChIKeyWQJMGMXIIGLMKL-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.46
Rot. Bonds5

About N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 63241013) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID63241013
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC NameN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1csc(CCNCC2CNc3ccccc3O2)n1
InChIInChI=1S/C15H19N3OS/c1-11-10-20-15(18-11)6-7-16-8-12-9-17-13-4-2-3-5-14(13)19-12/h2-5,10,12,16-17H,6-9H2,1H3
InChIKeyWQJMGMXIIGLMKL-UHFFFAOYSA-N
XLogP2.46
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine (CID 63241013) is N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine is Cc1csc(CCNCC2CNc3ccccc3O2)n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is WQJMGMXIIGLMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11-10-20-15(18-11)6-7-16-8-12-9-17-13-4-2-3-5-14(13)19-12/h2-5,10,12,16-17H,6-9H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 289.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 63241013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).