4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine

C19H27N3OS — CID 98789024

IUPAC4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine
SMILESCCCCCCCN1CCOc2ccc(-c3nc(N)sc3C)cc21
InChIInChI=1S/C19H27N3OS/c1-3-4-5-6-7-10-22-11-12-23-17-9-8-15(13-16(17)22)18-14(2)24-19(20)21-18/h8-9,13H,3-7,10-12H2,1-2H3,(H2,20,21)
InChIKeyDADFLHBXIRHBSU-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.87
Rot. Bonds7

About 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine

4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine (PubChem CID 98789024) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine
PubChem CID98789024
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine
SMILESCCCCCCCN1CCOc2ccc(-c3nc(N)sc3C)cc21
InChIInChI=1S/C19H27N3OS/c1-3-4-5-6-7-10-22-11-12-23-17-9-8-15(13-16(17)22)18-14(2)24-19(20)21-18/h8-9,13H,3-7,10-12H2,1-2H3,(H2,20,21)
InChIKeyDADFLHBXIRHBSU-UHFFFAOYSA-N
XLogP4.87
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.87
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 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine (CID 98789024) is 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine is CCCCCCCN1CCOc2ccc(-c3nc(N)sc3C)cc21.
What is the InChIKey of 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine?
The InChIKey is DADFLHBXIRHBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-4-5-6-7-10-22-11-12-23-17-9-8-15(13-16(17)22)18-14(2)24-19(20)21-18/h8-9,13H,3-7,10-12H2,1-2H3,(H2,20,21).
What are the key properties of 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine?
4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine has a molecular weight of 345.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 98789024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).