N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine

C13H16N2O2S — CID 131926651

IUPACN-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine
SMILESCO[C@H]1COCC[C@@H]1Nc1nc2ccccc2s1
InChIInChI=1S/C13H16N2O2S/c1-16-11-8-17-7-6-9(11)14-13-15-10-4-2-3-5-12(10)18-13/h2-5,9,11H,6-8H2,1H3,(H,14,15)/t9-,11-/m0/s1
InChIKeyUXGJYGCWGGCAPF-ONGXEEELSA-N
MW264.35 g/mol
LogP2.51
Rot. Bonds3

About N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine

N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 131926651) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine
PubChem CID131926651
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine
SMILESCO[C@H]1COCC[C@@H]1Nc1nc2ccccc2s1
InChIInChI=1S/C13H16N2O2S/c1-16-11-8-17-7-6-9(11)14-13-15-10-4-2-3-5-12(10)18-13/h2-5,9,11H,6-8H2,1H3,(H,14,15)/t9-,11-/m0/s1
InChIKeyUXGJYGCWGGCAPF-ONGXEEELSA-N
XLogP2.51
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine
CID 93453955
N-(3-methoxyoxan-4-yl)-2-pyridin-3-ylquinazolin-4-amine
CID 166210438
(3S,4S)-3-methoxy-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 58035147
5-fluoro-N-(3-methyloxan-4-yl)-1,3-benzothiazol-2-amine
CID 114241173
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine
CID 70778453
N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 47292416
N-(2-methoxycyclopentyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79147030
N-cyclopent-3-en-1-yl-1,3-benzothiazol-2-amine
CID 115695581
2-[2-(1,3-benzothiazol-2-ylamino)cyclopentyl]ethanol
CID 133496116
N-(3-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 43317154
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 115720283
6-methyl-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine
CID 80713313

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine (CID 131926651) is N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine is CO[C@H]1COCC[C@@H]1Nc1nc2ccccc2s1.
What is the InChIKey of N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is UXGJYGCWGGCAPF-ONGXEEELSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-16-11-8-17-7-6-9(11)14-13-15-10-4-2-3-5-12(10)18-13/h2-5,9,11H,6-8H2,1H3,(H,14,15)/t9-,11-/m0/s1.
What are the key properties of N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine?
N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 264.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 131926651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).