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

C12H14N2OS — CID 63373288

IUPACN-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine
SMILESc1ccc2c(NCC3CCCO3)snc2c1
InChIInChI=1S/C12H14N2OS/c1-2-6-11-10(5-1)12(16-14-11)13-8-9-4-3-7-15-9/h1-2,5-6,9,13H,3-4,7-8H2
InChIKeyJEXZXVJTOSQDSJ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.89
Rot. Bonds3

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

N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine (PubChem CID 63373288) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine
PubChem CID63373288
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameN-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine
SMILESc1ccc2c(NCC3CCCO3)snc2c1
InChIInChI=1S/C12H14N2OS/c1-2-6-11-10(5-1)12(16-14-11)13-8-9-4-3-7-15-9/h1-2,5-6,9,13H,3-4,7-8H2
InChIKeyJEXZXVJTOSQDSJ-UHFFFAOYSA-N
XLogP2.89
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(oxolan-2-ylmethylamino)quinoline-3-carboxylic acid
CID 61339890
N-[[(2R)-oxolan-2-yl]methyl]quinoxalin-2-amine
CID 33370324
2-[[(2S)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 95117017
2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 2928261
2-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 715619
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylquinazolin-4-amine
CID 3156007
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
N-(oxolan-2-ylmethyl)-11H-indolo[3,2-c]quinolin-6-amine
CID 90670027
N-[[(2S)-oxolan-2-yl]methyl]-1-phenyltetrazol-5-amine
CID 8001539
N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2546848
2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 731357
2-morpholin-4-yl-N-(oxolan-2-ylmethyl)quinazolin-4-amine chloride
CID 53351083

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine (CID 63373288) is N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine is c1ccc2c(NCC3CCCO3)snc2c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine?
The InChIKey is JEXZXVJTOSQDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-6-11-10(5-1)12(16-14-11)13-8-9-4-3-7-15-9/h1-2,5-6,9,13H,3-4,7-8H2.
What are the key properties of N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine?
N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine has a molecular weight of 234.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 63373288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).