2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine

C14H19N3OS — CID 62986382

IUPAC2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine
SMILESCc1nc2cc(N3CCCOC(C)C3)c(N)cc2s1
InChIInChI=1S/C14H19N3OS/c1-9-8-17(4-3-5-18-9)13-7-12-14(6-11(13)15)19-10(2)16-12/h6-7,9H,3-5,8,15H2,1-2H3
InChIKeyHCUWIGPTHNQHPP-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.80
Rot. Bonds1

About 2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine

2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine (PubChem CID 62986382) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine
PubChem CID62986382
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine
SMILESCc1nc2cc(N3CCCOC(C)C3)c(N)cc2s1
InChIInChI=1S/C14H19N3OS/c1-9-8-17(4-3-5-18-9)13-7-12-14(6-11(13)15)19-10(2)16-12/h6-7,9H,3-5,8,15H2,1-2H3
InChIKeyHCUWIGPTHNQHPP-UHFFFAOYSA-N
XLogP2.80
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.80
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-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine (CID 62986382) is 2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine is Cc1nc2cc(N3CCCOC(C)C3)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine?
The InChIKey is HCUWIGPTHNQHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-8-17(4-3-5-18-9)13-7-12-14(6-11(13)15)19-10(2)16-12/h6-7,9H,3-5,8,15H2,1-2H3.
What are the key properties of 2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine?
2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine has a molecular weight of 277.39 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 62986382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).