2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine

C12H17N3OS — CID 129298551

IUPAC2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine
SMILESCN1Cc2cc(N)c(N3CCOCC3)cc2S1
InChIInChI=1S/C12H17N3OS/c1-14-8-9-6-10(13)11(7-12(9)17-14)15-2-4-16-5-3-15/h6-7H,2-5,8,13H2,1H3
InChIKeyZZSBPTWHSFUHAL-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.56
Rot. Bonds1

About 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine

2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine (PubChem CID 129298551) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine.

Molecular Properties

Compound Name2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine
PubChem CID129298551
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine
SMILESCN1Cc2cc(N)c(N3CCOCC3)cc2S1
InChIInChI=1S/C12H17N3OS/c1-14-8-9-6-10(13)11(7-12(9)17-14)15-2-4-16-5-3-15/h6-7H,2-5,8,13H2,1H3
InChIKeyZZSBPTWHSFUHAL-UHFFFAOYSA-N
XLogP1.56
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine?
The IUPAC name of 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine (CID 129298551) is 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine.
What is the SMILES notation for 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine?
The canonical SMILES for 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine is CN1Cc2cc(N)c(N3CCOCC3)cc2S1.
What is the InChIKey of 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine?
The InChIKey is ZZSBPTWHSFUHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-14-8-9-6-10(13)11(7-12(9)17-14)15-2-4-16-5-3-15/h6-7H,2-5,8,13H2,1H3.
What are the key properties of 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine?
2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine has a molecular weight of 251.35 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-morpholin-4-yl-3H-1,2-benzothiazol-5-amine is sourced from PubChem (CID 129298551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).