2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine

C13H17N3OS — CID 79994794

IUPAC2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine
SMILESCC1CSCCN1Cc1nc2c(N)cccc2o1
InChIInChI=1S/C13H17N3OS/c1-9-8-18-6-5-16(9)7-12-15-13-10(14)3-2-4-11(13)17-12/h2-4,9H,5-8,14H2,1H3
InChIKeyBKVLNZHZRUOGOH-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.35
Rot. Bonds2

About 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine

2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine (PubChem CID 79994794) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine
PubChem CID79994794
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine
SMILESCC1CSCCN1Cc1nc2c(N)cccc2o1
InChIInChI=1S/C13H17N3OS/c1-9-8-18-6-5-16(9)7-12-15-13-10(14)3-2-4-11(13)17-12/h2-4,9H,5-8,14H2,1H3
InChIKeyBKVLNZHZRUOGOH-UHFFFAOYSA-N
XLogP2.35
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine (CID 79994794) is 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine is CC1CSCCN1Cc1nc2c(N)cccc2o1.
What is the InChIKey of 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine?
The InChIKey is BKVLNZHZRUOGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-8-18-6-5-16(9)7-12-15-13-10(14)3-2-4-11(13)17-12/h2-4,9H,5-8,14H2,1H3.
What are the key properties of 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine?
2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine has a molecular weight of 263.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79994794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).