trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine

C13H17N3S — CID 93453955

IUPACtrans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@H]1Nc1nc2ccccc2s1
InChIInChI=1S/C13H17N3S/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h3-4,7-10H,1-2,5-6,14H2,(H,15,16)/t9-,10-/m1/s1
InChIKeyBMFKWCQOWRDTPP-NXEZZACHSA-N
MW247.37 g/mol
LogP2.98
Rot. Bonds2

About trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine (PubChem CID 93453955) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine
PubChem CID93453955
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Nametrans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@H]1Nc1nc2ccccc2s1
InChIInChI=1S/C13H17N3S/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h3-4,7-10H,1-2,5-6,14H2,(H,15,16)/t9-,10-/m1/s1
InChIKeyBMFKWCQOWRDTPP-NXEZZACHSA-N
XLogP2.98
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzothiazol-2-ylamino)cyclopentyl]ethanol
CID 133496116
2-amino-N-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119672105
N-cyclopent-3-en-1-yl-1,3-benzothiazol-2-amine
CID 115695581
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
2-N-(3-chloroquinoxalin-2-yl)cyclohexane-1,2-diamine
CID 71644138
3-N-[(1S,2S)-2-aminocyclohexyl]-2-N-methylquinoxaline-2,3-diamine
CID 97164701
3-N-(2-aminocyclohexyl)quinoxaline-2,3-diamine;hydrochloride
CID 71644139
trans-(1R,2R)-2-N-(3-chloroquinoxalin-2-yl)cyclohexane-1,2-diamine
CID 97165233
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-(3-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 43317154
N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine
CID 131926651
2-N-(2-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine
CID 63402632

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine (CID 93453955) is trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@H]1Nc1nc2ccccc2s1.
What is the InChIKey of trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine?
The InChIKey is BMFKWCQOWRDTPP-NXEZZACHSA-N. The full InChI is InChI=1S/C13H17N3S/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h3-4,7-10H,1-2,5-6,14H2,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine has a molecular weight of 247.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 93453955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).