N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine

C13H16N2OS — CID 47292416

IUPACN-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCC3CCCOC3)nc2c1
InChIInChI=1S/C13H16N2OS/c1-2-6-12-11(5-1)15-13(17-12)14-8-10-4-3-7-16-9-10/h1-2,5-6,10H,3-4,7-9H2,(H,14,15)
InChIKeyOKWPETJSXRNVQC-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.13
Rot. Bonds3

About N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine

N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 47292416) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID47292416
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCC3CCCOC3)nc2c1
InChIInChI=1S/C13H16N2OS/c1-2-6-12-11(5-1)15-13(17-12)14-8-10-4-3-7-16-9-10/h1-2,5-6,10H,3-4,7-9H2,(H,14,15)
InChIKeyOKWPETJSXRNVQC-UHFFFAOYSA-N
XLogP3.13
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
N-[(3-aminocyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 66005217
N-[(3-aminocyclopentyl)methyl]-1,3-benzothiazol-2-amine
CID 114146982
7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 62823828
N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine
CID 103204139
3-N-(oxan-3-ylmethyl)quinoxaline-2,3-diamine
CID 102983881
N-(oxan-3-ylmethyl)quinazolin-2-amine
CID 114788931
3-(1,3-benzothiazol-2-yl)-N-[[(3S)-oxolan-3-yl]methyl]propanamide
CID 94171701
N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine
CID 126836098
2-(1,3-benzothiazol-2-ylamino)-N-(cyclobutylmethyl)ethanesulfonamide
CID 133295840
5-N-(oxan-3-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
CID 66281185
5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 63712462

Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine (CID 47292416) is N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine is c1ccc2sc(NCC3CCCOC3)nc2c1.
What is the InChIKey of N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is OKWPETJSXRNVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-6-12-11(5-1)15-13(17-12)14-8-10-4-3-7-16-9-10/h1-2,5-6,10H,3-4,7-9H2,(H,14,15).
What are the key properties of N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine?
N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 248.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 47292416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).