4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine

C15H20N2OS — CID 104819782

IUPAC4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NCC3(C)CCOCC3)nc12
InChIInChI=1S/C15H20N2OS/c1-11-4-3-5-12-13(11)17-14(19-12)16-10-15(2)6-8-18-9-7-15/h3-5H,6-10H2,1-2H3,(H,16,17)
InChIKeyYDPULKKUEQPALU-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.83
Rot. Bonds3

About 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine

4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 104819782) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID104819782
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NCC3(C)CCOCC3)nc12
InChIInChI=1S/C15H20N2OS/c1-11-4-3-5-12-13(11)17-14(19-12)16-10-15(2)6-8-18-9-7-15/h3-5H,6-10H2,1-2H3,(H,16,17)
InChIKeyYDPULKKUEQPALU-UHFFFAOYSA-N
XLogP3.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine (CID 104819782) is 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine is Cc1cccc2sc(NCC3(C)CCOCC3)nc12.
What is the InChIKey of 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is YDPULKKUEQPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-4-3-5-12-13(11)17-14(19-12)16-10-15(2)6-8-18-9-7-15/h3-5H,6-10H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine?
4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 276.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 104819782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).