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

C15H20N2O3S2 — CID 133405909

IUPACN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCS(=O)(=O)CC1(CNc2nc3ccccc3s2)CCOCC1
InChIInChI=1S/C15H20N2O3S2/c1-22(18,19)11-15(6-8-20-9-7-15)10-16-14-17-12-4-2-3-5-13(12)21-14/h2-5H,6-11H2,1H3,(H,16,17)
InChIKeyNXPRUOGJHDZGJA-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.55
Rot. Bonds5

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

N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 133405909) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID133405909
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC NameN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCS(=O)(=O)CC1(CNc2nc3ccccc3s2)CCOCC1
InChIInChI=1S/C15H20N2O3S2/c1-22(18,19)11-15(6-8-20-9-7-15)10-16-14-17-12-4-2-3-5-13(12)21-14/h2-5H,6-11H2,1H3,(H,16,17)
InChIKeyNXPRUOGJHDZGJA-UHFFFAOYSA-N
XLogP2.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine (CID 133405909) is N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine is CS(=O)(=O)CC1(CNc2nc3ccccc3s2)CCOCC1.
What is the InChIKey of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is NXPRUOGJHDZGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-22(18,19)11-15(6-8-20-9-7-15)10-16-14-17-12-4-2-3-5-13(12)21-14/h2-5H,6-11H2,1H3,(H,16,17).
What are the key properties of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine?
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 340.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 133405909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).